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María Lourdes Palacios Robalino ü
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 TYPE Original Research
PUBLISHED XX XX 2023
DOI 10.3389/fphy.2023.1198214

1 59
2 60
3 61
4 62
5 63
6 Modeling semiconducting silicene 64
7 65
8 OPEN ACCESS nanostrips: electronics and THz 66
9 67
EDITED BY
10
11
Li Li,
Harbin Institute of Technology, China
plasmons Q1
Q2
68
69
12
Q3 70
REVIEWED BY
Talia Tene 1, Marco Guevara 2, Myrian Borja 3, Q4
13 Mauludi Ariesto Pamungkas, 71
University of Brawijaya, Indonesia
14
Shengxuan Xia,
María José Mendoza Salazar 4, 72
15 Hunan University, China María de Lourdes Palacios Robalino 4, Cristian Vacacela Gomez 5* 73
16 74
Q5 *CORRESPONDENCE and Stefano Bellucci 5
17 Cristian Vacacela Gomez, 75
1
18 cristianisaac.vacacela@lnf.infn.it Department of Chemistry, Universidad Técnica Particular de Loja, Loja, Ecuador, 2UNICARIBE Research 76
Center, University of Calabria, Rende, Italy, 3Facultad de Ciencias, Escuela Superior Politécnica de
19 RECEIVED 31 March 2023 77
Chimborazo (ESPOCH), Riobamba, Ecuador, 4Carrera de Matemática, Facultad de Ciencias, Escuela
ACCEPTED 27 April 2023
20 Superior Politécnica de Chimborazo (ESPOCH), Riobamba, Ecuador, 5INFN-Laboratori Nazionali di 78
PUBLISHED XX XX 2023
21 Frascati, Frascati, Italy 79
CITATION
22 80
Tene T, Guevara M, Borja M,
23 Mendoza Salazar MJ, 81
24 Palacios Robalino MdL, 82
25 Vacacela Gomez C and Bellucci S (2023), Silicene nanostrips (SiNSs) have garnered significant attention due to their 83
Modeling semiconducting silicene remarkable physical properties, making them an ideal candidate for numerous
26 nanostrips: electronics and 84
27 THz plasmons. electronics and plasmonics applications. Their compatibility with current 85
28 Front. Phys. 11:1198214. semiconductor technology further enhances their potential. This study aims to 86
doi: 10.3389/fphy.2023.1198214 investigate the electronic and plasmonic properties of SiNSs with a minimum
29 87
30
COPYRIGHT width of 100 nm using a semi-analytical model that utilizes the carrier velocity of 88
© 2023 Tene, Guevara, Borja, Mendoza silicene. The carrier velocity was calculated using density functional computations
31 Salazar, Palacios Robalino, Vacacela 89
32 Q16 Gomez and Bellucci. This is an open- and refined through the GW approximation. Our results reveal that SiNSs with 90
33
access article distributed under the terms widths ranging from 100 to 500 nm exhibit small bandgaps within the range of a 91
of the Creative Commons Attribution few meV, specifically ranging from 30 to 6 meV, respectively. Furthermore, all the
34 License (CC BY). The use, distribution or √
92
35 reproduction in other forums is nanostrips analyzed in this study exhibit a q-like plasmon dispersion within the 93
36
permitted, provided the original author(s) THz regime ( ≤ 35 THz). By varying the experimental setup or the geometric 94
and the copyright owner(s) are credited factors of the nanostrips, the associated plasmon THz frequency can be
37 and that the original publication in this 95
38 journal is cited, in accordance with manipulated, resulting in an increase or decrease in frequency or a shift to 96
39
accepted academic practice. No use, larger momentum values. Our study serves as a fundamental starting point and 97
distribution or reproduction is permitted a source of inspiration for future experiments, providing a foundation for
40 which does not comply with these terms. 98
confirming the results presented in this study. Q6
41 99
42 100
43 KEYWORDS 101
44 silicene, silicene nanostrips, THz plasmons, electronic properties, group velocity Q7 102
45 103
46 1 Introduction Q8 104
47 105
48 Silicene is an intriguing two-dimensional (2D) allotrope of silicon that shares a similar 106
49 hexagonal lattice structure to graphene [1]. Composed of a single layer of silicon atoms, 107
50 silicene is incredibly thin and flexible with a high surface area to volume ratio, giving it a wide 108
51 range of potential applications [2]. One of the most promising aspects of silicene is its 109
52 potential use in current semiconductor technology due to its silicon composition [3]. This 110
53 opens up exciting possibilities for the development of advanced electronic devices that can 111
54 take advantage of the unique electronic and optical properties of silicene [4]. For instance, its 112
55 tunable bandgap can be controlled by applying an external electric field [5], making it 113
56 suitable for electronic devices such as transistors. Additionally, silicene has a high thermal 114
57 conductivity [6], which allows for efficient heat transfer and makes it useful in thermal 115
58 management applications. Furthermore, the presence of unsaturated silicon atoms on its 116

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117 surface makes silicene highly reactive and capable of being 2 Theoretical approach 175
118 functionalized with different chemical groups [7], making it 176
119 useful for applications such as sensing and catalysis. 2.1 Density functional computations 177
120 Silicene nanostrips (SiNSs), which typically have widths on the 178
121 order of several tens of nanometers (i.e., silicene nanoribbons of ≥ The ground-state properties of silicene are calculated using 179
122 100 nm wide), offer exciting opportunities to further tailor the unique standard density functional theory (DFT) computations 180
123 properties of silicene. Compared to larger silicene sheets, SiNSs offer implemented in the Abinit software [23], specifically within the 181
124 several advantages: i) these systems have a tunable bandgap, which local density approximation (LDA) [24]. The Kohn-Sham (KS) 182
125 means that their electronic properties can be adjusted by changing the electron wave functions are expanded in the plane-wave (PW) 183
126 ribbon width [8], ii) SiNSs exhibit improved mechanical stability due to basis [25], represented as: Q9 184
127 passivation of the edges with hydrogen or other chemical groups [9], 185
PWk+G (r)  Ω−1/2
0 e
i(k+G)·r
(1)
128 which prevents the formation of wrinkles or other defects, and iii) these 186
129 systems are flexible and can be bent or shaped without breaking, where k is a wave vector in the first Brillouin zone along the ΓΚΜΓ 187
130 making them ideal for flexible and lightweight electronics [10]. path, G is a reciprocal lattice vector, and Ω0 represents the unit-cell 188
131 Furthermore, SiNSs exhibit distinct electronic and transport volume associated with the real-space lattice. The number of PW s is 189
132 properties depending on their edge type, i.e., zigzag and armchair limited by the energy cut-off |k + G|/2 ≤ 25 Hartree (~ 680 eV). To 190
133 edges. Zigzag-edge systems are characterized by a higher density of remove the effect of core electrons, norm-conserving 191
134 localized edge states, which can dominate the electronic properties and pseudopotentials of the Troullier-Martins type are utilized [26]. 192
135 result in metallic behavior [11]. In contrast, armchair-edge systems have The 3D periodic boundary conditions required for plane-wave DFT 193
136 a lower density of edge states and typically exhibit a well-defined calculations are achieved by replicating the silicene sheets along the z 194
137 bandgap that can be adjusted by changing the ribbon width [12]. direction with a vacuum distance of 20
A. The scope of this study is 195
138 Experimentally [13] have demonstrated that edge effects significantly limited to ideal freestanding silicene, and geometric optimization 196
139 affect the transport properties of graphene nanoribbons (analogous to was unnecessary as its impact on the estimation of charge carrier 197
140 silicene nanoribbons) when their width is less than or equal to 57 nm, velocity was found to be negligible beyond the third significant digit 198
141 and the same scenario is expected for SiNSs. (Supplementary Figure S1). The lattice constant and buckling are 199
142 Despite numerous attempts to synthesize SiNSs using fixed at 3.82
A and 0.45
A, respectively. 200
143 techniques such as scanning tunneling microscopy (STM) To calculate the electron band structure of silicene, we prepared 201
144 lithography [14], chemical vapor deposition (CVD) [15], two datasets of parameters. The first set involves a 90 × 90 × 1 202
145 chemical etching [16], and laser cutting [17]; there is a dearth of Monkhorst-Pack grid [27] that is Γ-centered and unshifted, which 203
146 modeling approaches available for the study of very large nanostrips. can yield energy levels up to 10 eV above the Fermi level using 204
147 While density functional theory (DFT) [18], tight-binding models 50 bands. The second set uses a high-resolution grid of 205
148 [19], and Green’s function methods [20] are commonly used, these 540 × 540 × 1, which enables the calculation of the linear band 206
149 numerical methods can be challenging to implement for wide SiNSs structure of silicene near the K point and includes up to 6 bands due 207
150 due to the large number of atoms involved. As an alternative, semi- to computational constraints. The KS electronic structure, which 208
151 analytical models [21] can provide a useful tool for investigating the includes the ground-state energy and electronic density, is then 209
152 behavior of the material at a substantially lower computational cost. utilized as the starting point in the GW calculation. 210
153 Such models can shed light on the electronic and plasmonic 211
154 properties of SiNSs and guide experimental research in this field. 212
155 By complementing experimental research, these models can help 2.2 GW calculations 213
156 accelerate the development of silicene-based nanoelectronics and 214
157 optoelectronics. To obtain an accurate calculation of the band dispersion of 215
158 The present work aims to fill the gap in knowledge by freestanding silicene, it is essential to incorporate many-body effects, 216
159 investigating the electronic and plasmonic properties of wide which can be achieved by using the many-body GW self-energy 217
160 SiNSs. The significance of studying these properties lies in method. As well-known, the GW method is a widely used approach 218
161 understanding the behavior of SiNSs and how they can be used for improving the accuracy of DFT calculations. The self-energy in 219
162 in practical electronic and photonic devices. Hence, a semi- the GW approximation is given by the expression [28]: 220
163 analytical approach [22] is used in this work, which involves an ∞ 221
i
164 ab initio many-body GW calculation to determine the charge-carrier  r, r′, ω   dω′ G r, r′, ω − ω′Wr, r′, ω′ (2) 222
2π −∞
165 velocity of freestanding silicene. This result is then integrated into 223
166 the semi-analytical method to analyze the band structure, density of where G is the one-particle Green’s function and W is the screened 224
167 states (DOS), bandgap, and plasmon-frequency dispersion of SiNSs Coulomb interaction. Eq. 2 represents the product of Green’s 225
168 with a width of at least 100 nm. The study takes into account various function G and the dynamically screened interaction W(ω). The 226
169 factors such as excitation angle, effective electron mass, electron screened Coulomb interaction is given by: 227
170 relaxation, and charge-carrier density to examine the plasmon −1
W(ω)  ϵ (ω) · υ (3) 228
171 dispersion and its tunability. This modeling technique can be 229
172 extended to investigate the electronic and plasmonic properties of where ϵ−1 (ω) is the inverse of the dynamical dielectric function, and υ is 230
173 related systems such as nanostrips based on graphene and the bare Coulomb interaction. To make our analysis simpler, we choose 231
174 germanene. to ignore vertex corrections in both the self-energy and the 232

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233 polarizability. Instead, we construct the G and W components in the 291

234 GW method using the DFT-KS electronic structure. To integrate over 292
235 frequency, we use the contour deformation (CD) method [29], which is 293
236 a reliable and precise method of frequency integration. This involves 294
237 deforming the real axis contour to calculate the self-energy as an integral 295
238 along the imaginary axis while accounting for a contribution from the 296
239 residual of the contour-included poles of G. This method is essential for 297
240 our analysis as it ensures the accuracy of our calculations. 298
241 299
242 300
243 2.3 Semi-analytical model 301
244 302
245 To explore the plasmon characteristics of SiNSs that have a 303
246 width of 100 nm or greater, we adopt the approach introduced by 304
247 [21]. The investigation involves determining the plasmon frequency 305
248 (ωp ), which is accomplished through the utilization of the following 306
249 expression: 307
250 


















FIGURE 1 308
2 π e2 N2D v2 v
251 ωp  Re qcos 2 θ − − i (4) Band structure of freestanding silicene along the high symmetry 309
ϵm p 4 2 ΓΚMΓ path. The results are obtained using LDA-DFT (dashed black line)
252 310
and GW (solid red line) calculations within an energy range of ± 4 eV. Q10
253 the parameters of Eq. 4 are detailed as follows. 311
254 312
255 • e is the conventional electron charge 313
256 • N2D is the 2D charge density plasmon wavelength follows the sample length, with the 314
257 • ϵ is the dielectric constant sample length being much larger than both the vacuum 315
258 • m* is the effective electron mass distance and the ribbon width [33]. For simplicity, we use the 316
259 • q is the reciprocal wave vector (momentum) along the ribbon term “plasmon” exclusively to refer to the surface plasmon mode 317
260 direction in this work. 318
261 • θ is the plasmon excitation angle To further customize the analysis of plasmonic properties in a 319
262 • v is the electron relaxation rate. specific context, Eq. 4 can be modified as needed, for instance, using. 320
263 321
264 The charge density (N2D ) can also be expressed as a function of (i) The Fermi level (EF ) shift [34] as: 322
265 the one-dimensional (1D) charge density (N1D ) of an isolated






323
EF  Z vF 2 π N2D (6)
266 nanostrip: 324
267 325
N1D (ii) The intrinsic semiconductor behavior [35] as:
268 N2D  (5) 326
d
269 Ec + Ev kB T Nv 327
270 where d is the vacuum distance between contiguous strips. EF  + ln (7) 328
2 2 Nc
271 From the experimental results presented by [30], it has been 329
272 demonstrated that in graphene nanostrips with widths ranging In Eq. 7, it is assumed that EF is in the middle of the bandgap, 330
273 from 155 to 480 nm, there exist two distinct resonance modes: the where Ec , Ev , Nc and Nv are the conduction band edge, the valence 331
274 surface plasmon and the edge plasmon. It is also expected that band edge, the effective DOS in the conduction band, and the 332
275 these modes are present in SiNSs. In particular, the edge plasmon effective DOS in the valence bands, respectively. The other well- 333
276 mode can be selectively tuned by altering the ribbon width [31], known parameters kB and T represents the Boltzmann constant and 334
277 while the surface plasmon mode is found to be more sensitive to the absolute temperature. Thus, Eq. 4 can be expressed in terms of 335
278 various external factors, including doping levels, temperature, the needed Fermi level to inject or eject electrons as well as the 336
279 electron mobility, and the angle of plasmon excitation [32]. These desired temperature. 337
280 findings have significant implications for the design of nanoscale Due to Eq. 4 being a straightforward analytical expression, when 338
281 electronic and photonic devices. Indeed, by controlling the the plasmon damping (γ) is very high, the radicand becomes 339
282 dimensions of the nanostrips and selectively tuning the negative. The plasmon damping is identified [36] as: 340
283 plasmon modes, it may be possible to engineer novel devices 341
]
284 with tailored optical and electronic properties. γ (8) 342
2
285 Eq. 4 is a mathematical expression that describes only the 343
286 dispersion of the surface plasmon mode. While this equation does From the physical point of view, this effect can be caused by 344
287 not account for the nature of the edge plasmon mode, it is still an various mechanisms, including scattering, absorption, and 345
288 efficient means of calculating the frequency dispersion of surface radiation, which lead to a loss of plasmon energy. As a result, the 346
289 plasmons. Furthermore, this expression is consistent with plasmon response can move towards larger momenta, which 347
290 experimental observations, which have shown that the corresponds to a higher frequency or shorter wavelength. 348

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349 407
350 408
351 409
352 410
353 411
354 412
355 413
356 414
357 415
358 416
359 417
360 418
361 419
362 420
363 421
364 422
365 423
366 424
367 425
368 426
FIGURE 2
369 427
The low-energy band structure and charge-carrier velocity of freestanding silicene near the K point and around the Fermi level. (A) Displays the
370 energy bands of silicene with the π and π* bands represented in green and black, respectively. The cyan line denotes a linear fit of these bands. (B) The 428
371 color plot of the charge-carrier velocity (106 m s−1) of silicene as a function of band dispersion vs. wave vector. The negative values refer to the velocity in 429
the valence band.
372 430
373 431
374 432
375 433
TABLE 1 The charge-carrier velocity of silicene is estimated by LDA and GW and the bandgap (Δ) of a single nanostrip can be evaluated as [21]:
376 calculations. The results are compared with the experimental (Exp-graphene) 434
377 [42] y theoretical (GW-graphene) values of graphene. 2 π vF Z 435
Δ (11)
378 w 436
Method Value (106) (m s-1) Variation percentage (%)
379 437
here, Z is the Planck constant.
380 LDA-DFT 0.540 −27.22 438
As noted, the charge-carrier velocity of silicene is the critical
381 439
GW 0.742 −33.63 parameter in Eq. 4 and is the foundation of the semi-analytical
382 440
LDA-DFT- 0.829 −24.64 model. Then, to estimate the charge-carrier velocity accurately, we
383 441
graphene employed either GW or LDA-DFT calculations to perform a linear fit of
384 442
the π (highest valence) and π* (lowest conduction) bands. This linear fit
385 GW-graphene 1.118 +1.64 443
is equivalent to the Dirac cone approximation [38], denoted as:
386 444
Exp-graphene 1.1 ---
387 E  ± vF p (12) 445
388 446
389
here, ± sign represents the conduction and valence bands and p is 447
390
Moreover, the notion of a complex dielectric function (ϵM ) [37] the momentum represented as p  -(k − ΓΚ). 448
can be used to better comprehend this phenomenon, which is On the other hand, to estimate the band structure of SiNSs, it is
391 449
represented by: crucial to take into account the quasi-one-dimensional confinement
392 450
393 ϵM q, ω  ϵR (ω) + iϵI (ω) (9) of charge carriers. This confinement leads to the formation of 451
394
multiple energy sub-bands (En ), expressed as [21, 39]: 452
395
thus, ϵR (ω) corresponds to the real part of the in-phase response, 







453
while iϵI (ω) corresponds to the imaginary part of the out-of-phase Δ 2 2p2
396 En  ± n + p (13) 454
response. Eq. 9 indicates that the plasmons can be observed by 2 mΔ
397 455
398
detecting zeros in the real part within a frequency range where the 456
here the integer number n represents the sub-band index
imaginary part is minimum or cero. Indeed, forbidden plasmon
399 (n  1, 2, 3, . . .) and p is the parallel wavevector to the nanostrip 457
400
regions appear if this condition is not met. 458
direction. To further clarify, in quasi-1D systems such as SiNSs, the
401
With this in mind, it is now feasible to compute the effective 459
confinement of charge carriers leads to quantization of the energy
402
electron mass in Eq. 4 by incorporating the charge-carrier velocity 460
levels, resulting in the formation of multiple sub-bands. These sub-
403
(vF ) of silicene, as outlined in [21]: 461
bands are distinguished by their energy levels and wavefunctions
404 Δ and can be indexed by n. More importantly, Eq. 13 displays a 462
mp  (10)
405 2 v2F parabolic band dispersion at the Γ point, which in fact is 463
406 464

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465 523
466 524
467 525
468 526
469 527
470 528
471 529
472 530
473 531
474 532
475 533
476 534
477 535
478 536
479 537
480 538
FIGURE 3
481 539
Comparison of the estimated bandgap values for SiNSs with widths ranging from (A) 10–50 nm and (B) 100–500 nm, using both GW
482 (vF  0.742 × 106 m s−1, red line) and DFT-LDA (vF  0.540 × 106 m s−1, blue line) calculations. 540
483 541
484 542
485 543
486 TABLE 2 Bandgap (meV) and effective mass (× m0 ) of certain SiNSs. m0 is the SiNSs. Furthermore, the plasmon structure in SiNSs is not expected to 544
487 elementary electron mass. be a simple Lorentzian peak; however, this approach effectively 545
488
Width (nm) Bandgap (meV) m* × m0 (10 ) −3 demonstrates the control of plasmons in SiNSs. 546
489 547
490 100 30.69 4.90 548
491 200 15.34 2.45 3 Results and discussions 549
492 550
300 10.23 1.63
493 3.1 Freestanding silicene 551
494 400 7.67 1.23 552
495
500 6.14 0.98
To begin, we analyze the band structure of freestanding 553
496 silicene using a 90 × 90 × 1 grid. Figure 1 shows a comparison 554
497 between the band structure obtained from LDA-DFT (dashed 555
498 black line) and quasiparticle GW (solid red line) calculations 556
499
predominant in narrow-wide SiNSs in the eV scale, and starts to be within an energy range of ± 4 eV. Although the impact of 557
500
negligible by increasing the ribbon width (w → ∞), i.e., the unique exchange and correlation effects is evident, we observed only 558
501
electronic properties of silicene are recovered gradually. minor changes in the band shapes and band dispersions. 559
502 Interestingly, regardless of the theoretical level used, we found 560
503 that silicene displays a conical band dispersion at the Κ point, 561
504
2.4 Lorentz function which is commonly referred to as a Dirac cone. 562
505 It is worth noting that the LDA results show a lowering of the 563
506
Now, to show the plasmon spectrum (i.e., the maximum of the bands, while the gaps at the Γ (3.3 → 4.1 eV) and M (1.7 → 564
507
plasmon peak) for selected values of q, the standard approach of 2.21 eV) points are increased by up to 19% and 23%, respectively. 565
508
spectral line profile can be used: Such behavior is a typical effect of GW approximation, as 566
509 1 observed in previous studies. Moreover, there is an increase in 567
L (14)
510 1+ 4(ω−ωo )2 the linear energy dispersion around the K point (GW results), 568
W2
511 which confirms a rise in the charge-carrier velocity of 569
512 here, L is the Lorentzian function, ωo is the transition energy/frequency freestanding silicene. It is interesting to note that this 570
513 of the maximum (taken from data using Eq. 4), ω is the energy/ phenomenon has also been observed in freestanding graphene 571
514 frequency sampling of interest, and capital W is the full width at half when comparing the two theoretical levels [29]. 572
515 maximum (FWHM). FWHM is set to 0.25 for all spectra. We now focus on the region around the Dirac cone (K point) 573
516 The Lorentzian line function is a widely used model for describing by examining energy-momentum data obtained from GW 574
517 spectroscopic features in physical systems like ions, atoms, and calculations of freestanding silicene. We have considered the 575
518 molecules, as well as in SiNSs. This study employs frequency units first conduction (π*) band and last valence (π) band with the 576
519 for ω, ωo and W, following the customary practice for collective second (high resolution) grid of 540 × 540 × 1, as shown in 577
520 excitations spectra [40]. It is worth noting that in samples supported Figure 2A. By applying a linear fit (cyan line) to this data, we 578
521 on metallic substrates, the maximum of the plasmon peak can shift due can estimate the charge-carrier velocity. Interestingly, we observe 579
522 to core-electron excitations [41], but this is not the case for freestanding a perfect linear dispersion of electron energy within a certain 580

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581 639
582 640
583 641
584 642
585 643
586 644
587 645
588 646
589 647
590 648
591 649
592 650
593 651
594 652
595 653
596 654
597 655
FIGURE 4
598 656
Band structure and density of states (DOS) of two SiNSs with different widths: (A, B) 100 nm and (C, D) 500 nm. The DOS is calculated from the
599 energy-momentum data list using a conventional histogram with equal bin widths, and the red line represents the smoothed curve of the histogram. 657
600 658
601 659
602 660
−1
603 range of energy (± 0.16 eV) and wave vector (± 0.04
A ), which 3.2 Electronic properties of SiNSs 661
604 closely matches the Dirac cone approximation (as described in 662
605 Eq. 12). Equation 11 demonstrates that there is an inverse relationship 663
606 Figure 2B displays the linear behavior of charge-carrier between the bandgap and ribbon width. Specifically, as the width of 664
607 velocity, although only within a narrower energy range (± the ribbon increases, the bandgap value decreases exponentially. 665
608 0.13 eV) since the intense (white) lines start to disappear. Therefore, if the ribbon width were to approach infinity (w → ∞), 666
609 These findings are significant as they provide limits for the the bandgap value would approach zero (Δ→ 0), similar to silicene. 667
610 semi-analytical model used (~31 THz), which relies on a linear This implies that the structural and electronic properties of silicene 668
611 dependence. Similar results are obtained through LDA-DFT would be gradually restored. Figure 3 illustrates this relationship 669
612 calculations (results not shown here), suggesting a minor limit between ribbon width and bandgap, demonstrating the exponential 670
613 of approximately ± 0.11 eV (~26 THz). This information is decrease in bandgap value, which remains consistent regardless of 671
614 crucial for understanding the plasmonic properties of SiNSs at whether the charge-carrier velocity was determined through GW 672
615 the THz frequencies. (red curve) or LDA-DFT (blue curve). 673
616 Specifically, Table 1 compares the estimated values by LDA- The impact of ribbon width on the bandgap is most pronounced 674
617 DFT (vF  0.540 × 106 m s−1) and GW (vF  0.742 × 106 m s−1) apparently in narrow SiNSs with widths ranging from 10 to 50 nm, 675
618 calculations. The LDA-DFT calculation underestimated the GW as shown in Figure 3A, where the bandgap decreases from 0.3 eV to 676
619 value by 27.22%. Currently, there is no consensus on the 50 meV. Conversely, wider SiNSs with widths ranging from 100 to 677
620 experimental charge-carrier velocity of silicene. To gain a 500 nm, shown in Figure 2B, exhibit a decrease in bandgap from 678
621 deeper understanding of our findings, we compared the results 30 meV to 5 meV. In both cases, the bandgap decreases by a factor of 679
622 obtained for silicene with those of graphene at the same six. Moving forward, we will focus on the electronic properties of 680
623 theoretical levels (LDA-DFT-graphene (Supplementary Figure SiNSs using the charge-carrier velocity of silicene obtained through 681
624 S2) and GW-graphene (Supplementary Figure S3). GW calculations (i.e., vF  0.702 × 106 m s-1). 682
625 Interestingly, we found that the charge-carrier velocity of Table 2 presents information on the bandgaps and effective 683
626 silicene is 33.63% lower than that of graphene. It is worth electron masses for various nanostrips with different widths ranging 684
627 noting that the GW calculation for graphene showed only a from 100 to 500 nm. The data reveals a noteworthy trend: the wider 685
628 slight overestimation of 1.64%, which closely matched the the nanostrip, the smaller the bandgap. This trend is evident in the 686
629 experimental result for graphene (Exp-graphene) [42]. 100 nm wide nanostrip, which has a bandgap of approximately 687
630 Similarly, as in silicene, LDA-DFT calculations for graphene 30 meV, compared to the 500 nm wide nanostrip, which has a 688
631 yield a charge-carrier velocity that is 24.64% lower than the bandgap of approximately 6 meV. Furthermore, when comparing 689
632 experimentally measured value. This discrepancy highlights the the same nanostrips, the effective electron masses show the same 690
633 limitations of the LDA-DFT method and the need to employ trend. The effective electron mass values obtained for the different 691
634 more advanced calculations. Additionally, these results confirm nanostrips are consistent with both experimental findings and 692
635 that the GW approximation is a reliable method for predicting the predictions for graphene nanostrips [43], [45], in terms of orders 693
636 charge-carrier velocity of silicene, and future experiments are of magnitude. These results suggest that the properties of the SiNSs 694
637 likely to produce similar outcomes. are similar to those of graphene nanostrips. 695
638 696

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697 In Figure 4, we now present the band structure (Figures 4A, C) TABLE 3 2D charge density and Fermi level shift, as influenced by different 755
vacuum distances between adjacent nanostrips. The expression used to
698 and density of states (DOS) (Figures 4B, D) of the 100 nm and 756
modulate the charge density is N2D  N 1D /d, while the estimation of the Fermi
699 500 nm wide nanostrips, in a ± 70 meV energy range. This analysis level shift is done by Eq. 9. 757
700 helps in understanding the electronic properties of these nanostrips 758
701 and their potential applications in various fields. As an example, d (nm) N2D (cm-2) EF (eV) 759
702 SiNSs with a bandgap of 1.1 eV, similar to silicon, could be useful for 10 1 × 1013 0.38 760
703 the semiconductor industry. On the other hand, nanostrips with a 761
20 5 × 1012 0.27
704 bandgap in the range of a few meV, particularly SiNSs with widths 762
705 equal to or greater than 100 nm wide (see Table 2), are highly 50 2 × 10 12 0.17 763
706 promising for nanophotonics applications. 764
100 1 × 1012 0.12
707 Upon comparison, it becomes apparent that there is a 765
708 quadratic band dispersion of the conduction and valence 766
709 bands near the Γ point (zero) for both 100- and 500-nm wide 767
710 systems. It should be noted that we have maintained the same Interestingly, as the distance between adjacent nanostrips 768
711 effective electron mass for all bands, with only the sub-band increases, the charge density decreases. For instance, when the 769
712 index, n, being altered in Eq. 10. Though it is possible to vacuum distance between nanostrips increases from 10 nm to 770
713 accurately calculate the effective electron mass of each band, 100 nm, the charge density reduces by one order of magnitude. 771
714 including both conduction and valence bands, using ab initio However, it is worth noting that, in this case, the Fermi level (EF ) 772
715 methods such as DFT, the main issue is that the systems analyzed only decreases by approximately threefold, going from 0.38 eV (for 773
716 in this study are too broad for current computers to handle. Then, d  10 nm) to 0.12 eV (for d  100 nm). 774
717 the semi-analytical model proves advantageous in this regard and Figure 5A shows the dispersion of plasmon frequency- 775
718 produces reasonable outcomes. In light of this, we can observe momentum for a 100 nm wide nanostrip as a function of the 776
719 that in the same energy range, the 500 nm wide nanostrip reciprocal wave vector (q). As expected for 2D materials such as 777
720 (Figure 4C) displays a considerably greater number of bands graphene and silicene, the plasmon dispersion in SiNSs follows a 778
√

721 in comparison to the 100 nm wide nanostrip (Figure 4D). It is also q-like behavior, which can be explained by the nature of Eq. 4. 779
722 worth noting that with an increase in the width of nanostrips, the Interestingly, increasing the distance (d) between adjacent 780
723 energy gap between the bands decreases, and they tend to nanostrips from 10 nm to 100 nm leads to a decrease in the 781
724 converge, whenever possible, to the same energy state, similar plasmon frequency and plasmon dispersion. This phenomenon 782
725 to what we observe in silicene with the corresponding π* and π occurs because the plasmon frequency is proportional to the 783
√




726 bands (Figure 1, Figure 2A). square root of the charge density (ωp ~ N2D ). 784
727 Figures 4B, D show the DOS of the 100 nm and 500 nm wide Additionally, Table 3 indicates that a separation distance of 785
728 nanostrips, respectively. These figures display several peaks 10 nm results in a high charge density (N2D  1 × 1013 cm−2) and a 786
729 corresponding to the bands in the band structure plot. shift in the Fermi level of 0.38 eV, which may lead to excessive 787
730 Interestingly, smoothing the DOS histogram (red line) can lead doping for a 100 nm wide nanostrip with a small bandgap of a few 788
731 to a narrower bandgap of the system. For example, the bandgap of meV (~30 meV). Therefore, we focus on a charge density of N2D  789
732 the 100 nm wide nanostrip is roughly 23 meV, while that of the 1 × 1012 cm−2, which is a commonly used value for modeling 790
733 500 nm wide nanostrip is around 4 meV. This results in a 23% and graphene or similar materials. This choice results in a Fermi level 791
734 33% reduction in the bandgap, respectively (Table 2). shift of only 0.12 eV and a separation distance of 100 nm is adequate. 792
735 Furthermore, this vacuum distance ensures that the system can be 793
736 treated as a quasi-isolated SiNS. 794
737 3.3 Charge density effect Considering this, Figure 5B shows the dispersion of the 795
738 maximum of the plasmon peak for a 100 nm wide nanostrip 796
739 In this section, we investigate the plasmonic properties of SiNSs, with a charge density of 1 × 1012 cm−2 at selected momentum (q) 797
740 focusing on the effect of charge carrier density (N2D ). Charge values within a frequency range of 0.1–3 THz, where in turn, the 798
741 density in a nanostrip refers to the amount of electric charge per most relevant silicene-based plasmonic applications, could occur. 799
742 unit area. There are several methods to estimate charge density On the other hand, Figure 5C presents a complete analysis of the 800
743 experimentally or theoretically, including analyzing the diffraction effect of the charge density from 1 × 1012 to 1 × 1013 cm−2. The 801
744 pattern of X-rays or neutrons scattered by a crystal, using analysis reveals two significant observations: i) forbidden regions for 802
745 electrostatic force microscopy, performing Hall effect plasmons at values of q near zero (indicated by the purple region), 803
746 measurements, and measuring the capacitance of a and ii) the spectral weight enhances with increasing charge density 804
747 semiconductor device. DFT calculations can also be used to and momentum. At high charge densities (~ 1013 ), a plasmon 805
748 determine charge density. response can be detected up to approximately 35 THz (red region). 806
749 Indeed, previous studies have reported that the charge carrier 807
750 density in isolated graphene nanostrips is approximately N1D ≈ 1015 808
751 cm−1 [39],[46]. Similar results are expected for SiNSs. However, this 3.4 Effective mass effect 809
752 value can vary depending on factors such as doping, ribbon size, or 810
753 geometric factors. Then, Eq. 5 can be used as a starting point to The effective electron mass (m*) is a key parameter being 811
754 adjust the charge density to the desired value (see Table 3). studied. It characterizes the behavior of electrons in a solid and is 812

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813 871
814 872
815 873
816 874
817 875
818 876
819 877
820 878
821 879
822 880
823 881
824 882
825 883
826 884
827 885
828 886
829 887
830 888
831 889
832 890
833 891
834 892
835 893
836 894
837 895
838 896
839 897
840 898
841 899
FIGURE 5
842 (A) Plasmon frequency dispersion by altering the vacuum distance between neighboring nanostrips. (B) The maximum of the plasmon peak for 900
843 specific momentum values. (C) Density plot of the plasmon frequency-momentum dispersion as a function of density concentration and momentum. 901
844 Q17 Results for a 100 nm wide nanostrip with: m*  4.90 × 10−3 m0 , θ  0°, ]  0. 902
845 903
846 904
847 905
848 dependent on the bandgap and charge-carrier velocity. results in an increase in plasmon frequency. This figure focuses on a 906
849 Experimental methods such as transport measurements, the frequency range of 0.1–3 THz, which is highly relevant for 907
850 Hall effect, and angle-resolved photoemission spectroscopy plasmonic applications in silicene, as mentioned earlier. 908
851 (ARPES) can be used to determine the effective mass. Therefore, nanostrip systems ranging from 100 to 500 nm hold 909
852 Alternatively, quantum mechanical models such as DFT, tight- promise as potential candidates for such applications. Furthermore, 910
853 binding models, and effective mass approximation (EMA) can be Figure 6C demonstrates that there are no forbidden regions for 911
854 used for its calculation. plasmons and confirms that a decrease in the effective electron mass 912
855 Eq. 10 contains this parameter, which is only affected by changes in leads to an increase in plasmon frequency by approximately 25 THz 913
856 the bandgap, such as those resulting from modifications to the ribbon (red region). 914
857 width (Table 2) since the charge-carrier velocity (vF  0.702 × 106 A final remark, Fei et al. [30] have successfully prepared 915
858 m s−1) remains constant in this work. With this in mind, Figure 6A graphene nanostrips with widths similar to those examined in 916
859 shows the plasmon dispersion of SiNSs with widths ranging from 100 to this study (i.e., w  155, 270, 380, and 480 nm). 917
860 500 nm as a function of the momentum (q). Increasing the width of the 918
861 nanostrip causes the effective electron mass to decrease, increasing the 919
862 plasmon frequency. This correlation is straightforward since the 3.5 Excitation angle effect 920
863 plasmon frequency is inversely proportional to the square root of 921
√




864 the effective electron mass, i.e., ωp ~ 1/m*. This trend is The plasmon excitation angle (θ) is determined by the 922
865 consistent with the values in Table 2, where the effective electron interaction of electromagnetic waves with a material and depends 923
866 mass decreases as the nanostrip width increases. on factors such as energy, momentum, material properties, and 924
867 Figure 6B provides compelling evidence of the controllability system geometry. ARPES can experimentally measure the plasmon 925
868 and tunability of plasmon response, showing that increasing the excitation angle by directly measuring the momentum and energy of 926
869 width of the nanostrip or decreasing the effective electron mass electrons in the material. Hence, Figure 7A explores the impact of 927
870 928

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929 987
930 988
931 989
932 990
933 991
934 992
935 993
936 994
937 995
938 996
939 997
940 998
941 999
942 1000
943 1001
944 1002
945 1003
946 1004
947 1005
948 1006
949 1007
950 1008
951 1009
952 1010
953 1011
954 1012
955 1013
956 1014
957 1015
FIGURE 6
958 (A) Plasmon frequency dispersion by altering the effective electron mass which is modulated by increasing the ribbon width from 100 to 500 nm. (B) 1016
959 The maximum of the plasmon peak at q  100 cm−1. (C) Density plot of the plasmon frequency-momentum dispersion as a function of density 1017
960 concentration and momentum. The parameters are fixed as: N2D  1.0 × 1012 cm−2, θ  0°, ]  0. 1018
961 1019
962 1020
963 1021
964 TABLE 4 The calculated values of electron relaxation rate (ν), plasmon these prohibited regions can also be observed by increasing 1022
relaxation rate (γ), and electron mobility.
965 the momentum value (as evidenced by the extended purple 1023
966 ] (s−1) × 1013 γ (s−1) × 1012 e Mobility (cm2 V−1 s−1) region). Moreover, it is important to highlight that the 1024
967 highest√





spectral intensity is achieved with small angles 1025
0.5 2.5 58921
968 (ωp ~ cos 2 θ), producing a plasmonic response of nearly 1026
969 1.0 5.0 49704 10 THz (red region). 1027
970 1028
1.5 7.5 40486
971 1029
2.0 10 31268
972 3.6 Electron relaxation effect 1030
973 1031
974 Electron relaxation rate (]) is the rate at which electrons in a 1032
975 the angle of plasmon excitation on a 100 nm wide nanostrip, which material lose their energy. Time-resolved pump-probe spectroscopy 1033
976 can be altered in the experimental setup. It is worth noting that as the and transient absorption spectroscopy are experimental techniques 1034
977 angle of plasmon excitation increases, the frequency of the plasmon that can measure the relaxation rate of electrons in a material. DFT 1035
978 decreases, indicating that at an angle of 90°, the plasmonic response calculations or many-body perturbation theory can also be used to 1036
979 to the perpendicular direction becomes non-existent. It is evident estimate this parameter. 1037
980 that for angles less than 90°, the plasmonic response can be Then, we focus on the electron relaxation rate in nanostrip of 1038
981 customized for specific purposes within the frequency range of 100 and 500 nm wide. Additionally, this parameter is crucial in 1039
982 0.1–3 THz (Figure 7B) by adjusting this parameter. In addition, providing the values for electronic mobility and plasmon relaxation 1040
983 increasing the angle shifts the plasmon response towards lower rate (Eq. 8) as shown in Table 4. Particularly, the electron mobility 1041
984 frequency values. (υ) can be obtained using the relationship υ  e τ/m*, where τ 1042
985 Figure 7C exhibits the existence of forbidden regions where represents the electron relaxation time, which includes the Fermi 1043
986 plasmons are prohibited, and as the angle increases. Interestingly, level and other parameters mentioned in Eqs 6, 7. 1044

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1045 1103
1046 1104
1047 1105
1048 1106
1049 1107
1050 1108
1051 1109
1052 1110
1053 1111
1054 1112
1055 1113
1056 1114
1057 1115
1058 1116
1059 1117
1060 1118
1061 1119
1062 1120
1063 1121
1064 1122
1065 1123
1066 1124
1067 1125
1068 1126
1069 1127
1070 1128
1071 1129
1072 1130
1073 1131
1074 1132
FIGURE 7
1075 (A) Plasmon frequency dispersion by altering the plasmon excitation angle from 0° to 80°. (B) The maximum of the plasmon peak at q  100 cm−1. (C) 1133
1076 Density plot of the plasmon frequency-momentum dispersion as a function of density concentration and momentum. Results for a 100 nm wide 1134
1077 nanostrip with: N2D  1.0 × 1012 cm−2, m*  4.90 × 10−3 m0 , ]  0. 1135
1078 1136
1079 1137
1080 1138
1081 1139
1082 1140
1083 1141
1084 1142
1085 1143
1086 1144
1087 1145
1088 1146
1089 1147
1090 1148
1091 1149
1092 1150
1093 1151
1094 1152
1095 1153
1096 1154
1097 1155
FIGURE 8
1098 Plasmon frequency dispersion by altering the electron relaxation rate: Results for (A) 100 nm wide nanostrip and (B) 500 nm wide nanostrip 1156
1099  4.90 × 10−3 m0 , m*500
(N2D  1.0 × 1012 cm−2, m*100  0.98 × 10−3 m0 , θ  0°). 1157
1100 1158
1101 1159
1102 1160

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1161 1219
1162 1220
1163 1221
1164 1222
1165 1223
1166 1224
1167 1225
1168 1226
1169 1227
1170 1228
1171 1229
1172 1230
1173 1231
1174 1232
1175 1233
1176 1234
1177 1235
1178 1236
1179 1237
1180 1238
1181 1239
1182 1240
1183 1241
1184 1242
1185 1243
1186 1244
1187 1245
1188 1246
1189 1247
1190 1248
1191 FIGURE 9 1249
(A) Plasmon frequency dispersion by altering the electron relaxation rate. (B) The maximum of the plasmon peak at q  900 cm-1. (C) Density plot of
1192 1250
the plasmon frequency-momentum dispersion as a function of density concentration and momentum. Results for a 100 nm wide nanostrip with:
1193 N2D  1.0 × 1012 cm−2, m*  4.90 × 10−3 m0 , θ  0°. 1251
1194 1252
1195 1253
1196 1254
1197 Figure 8A depicts the plasmon frequency-momentum dispersion plasmonic properties. Figure 9C demonstrates the existence of 1255
1198 of a 100 nm wide nanostrip as a function of the increasing electron forbidden regions for plasmons, which become more prominent 1256
1199 relaxation rate. Notably, the curves appear to overlap, prompting us to as the electron relaxation rate and momentum increase (purple 1257
1200 investigate whether this effect is attributable to the width of the region). As previously mentioned, increasing the electron relaxation 1258
1201 strip. To that end, we analyzed a 500 nm wide nanostrip (as rate results in a significant reduction in the plasmon frequency. For 1259
1202 shown in Figure 8B) but found that the plasmon frequency- instance, in a 100 nm wide nanostrip, the plasmon frequency 1260
1203 momentum dispersion followed the same pattern. reaches a maximum of around 2 THz (red region). 1261
1204 Given that this effect is not due to strip width, we continue the Hence, Eq. 4 provides a comprehensive understanding of the 1262
1205 analysis to a lower momentum regime for a 100 nm wide nanostrip, parameters that influence the plasmon response, including its 1263
1206 as depicted in Figure 9. We observe in Figure 9A that the plasmon frequency and dispersion. By thoroughly examining these parameters, 1264
1207 frequency continues to be proportional to the square root of q. one can manipulate them individually or in combination to customize 1265
1208 However, when the relaxation rate of electrons increases, we observe the plasmon response for a specific application. 1266
1209 two additional phenomena. 1267
1210 1268
1211 (i) The plasmonic response moves towards higher momentum 4 Conclusion 1269
1212 values. 1270
1213 (ii) The frequency of the plasmonic response drops significantly. In summary, we have utilized a semi-analytical model that relies 1271
1214 on the charge-carrier velocity of silicene as its main input parameter. 1272
1215 Apart from the significant influence of the electron relaxation To determine the charge-carrier velocity, we conducted LDA-DFT 1273
1216 rate, Figure 9B shows that even a 100 nm wide SiNS subjected to the computations, resulting in vF  0.527 × 106 m s−1, which was 1274
1217 electron relaxation rate effect displays plasmon responses in the further refined using the GW approximation, resulting in vF  1275
1218 frequency range of 0.1–3 THz, suggesting even greater adjustable 0.702 × 106 m s−1. We then incorporated this GW value into the 1276

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1277 proposed semi-analytical modeling approach, which encompassed a Writing—Review and Editing, CG. Visualization, MG; Project Ad- 1335
1278 wide range of parameters and variables to comprehensively ministration, TT; Funding Acquisition, TT. All authors have read 1336
1279 investigate the behavior and characteristics of SiNSs with widths and agreed to the published version of the manuscript. All authors 1337
1280 of 100 nm or greater. contributed to the article and approved the submitted version. Q12 1338
1281 Our results indicate that SiNSs with widths ranging from 100 nm to 1339
1282 500 nm possess bandgap values in the range of a few meV. Specifically, 1340
1283 we found that nanostrips with widths of 100, 200, 300, 400, and 500 nm Funding 1341
1284 exhibit bandgaps of approximately 30, 15, 10, 8, and 6 meV, respectively. 1342
1285 Furthermore, the effective electron mass for these systems ranges from This work was funded by Universidad Técnica Particular de Loja 1343
1286 4.90 × 10−3 m0 (for 100 nm wide nanostrips) to 0.98 × 10−3 m0 (for (UTPL-Ecuador) unde the project: “Análisis de las propiedades 1344
1287 500 nm wide nanostrips). The band structure of these nanostrips térmicas del grafeno y zeolita” Grand No: PROY_INV_QU_ 1345
1288 demonstrates a nearly quadratic dispersion pattern, regardless of strip 2022_362. Q13 1346
1289 width, offering a detailed view of their electronic behavior. 1347
1290 Furthermore, our study provides a comprehensive investigation 1348
1291 into the plasmonic properties of various nanostrips, including the Acknowledgments 1349
1292 effects of ribbon width, charge density, plasmon excitation angle, 1350
1293 and electron relaxation rate. Particularly, we demonstrate that by TT, MG, and CG wish to thank the Ecuadorian National 1351
1294 adjusting these parameters individually or in combination, it is Department of Sciences and Technology (SENESCYT). This work 1352
1295 possible to achieve the desired plasmon resonance, enabling was partially supported by LNF-INFN: Progetto HPSWFOOD 1353
1296 precise control and customization of plasmonic properties to Regione Lazio—CUP I35F20000400005. 1354
1297 meet specific application requirements. As the main findings, all 1355
√

1298 the nanostrips examined in this study display a q-like plasmon 1356
1299 dispersion within the THZ regime ( ≤ 35 THz), with the related Conflict of interest 1357
1300 plasmon THz frequency capable of increasing or decreasing. 1358
1301 Additionally, the plasmon response can be shifted to larger The authors declare that the research was conducted in the 1359
1302 momentum values, resulting in forbidden regions for plasmons. absence of any commercial or financial relationships that could be 1360
1303 Our study provides a thorough understanding of the electronic construed as a potential conflict of interest. Q14 1361
1304 and plasmonic properties of SiNSs, which is essential for the 1362
1305 advancement of future nanodevices. The insights gained from 1363
1306 our research can serve as a valuable reference for future Publisher’s note 1364
1307 experiments aimed at verifying and building upon our findings. 1365
1308 All claims expressed in this article are solely those of the authors 1366
1309 and do not necessarily represent those of their affiliated 1367
1310 Data availability statement organizations, or those of the publisher, the editors and the 1368
1311 reviewers. Any product that may be evaluated in this article, or 1369
1312 The raw data supporting the conclusion of this article will be claim that may be made by its manufacturer, is not guaranteed or 1370
1313 Q11 made available by the authors, without undue reservation. endorsed by the publisher. 1371
1314 1372
1315 1373
1316 Author contributions Supplementary material Q15 1374
1317 1375
1318 Conceptualization, TT and CV; Methodology, MB, MM, and The Supplementary Material for this article can be found online 1376
1319 MP; Validation, TT, MG, and CG; Formal Analysis, CG; Resources, at: https://www.frontiersin.org/articles/10.3389/fphy.2023.1198214/ 1377
1320 TT; Data Curation, TT; Writing—Original Draft Preparation, CG; full#supplementary-material 1378
1321 1379
1322 1380
1323 References 1381
1324 1382
1. Jose D, Datta A. Structures and chemical properties of silicene: Unlike graphene. 6. Qin G, Qin Z, Yue SY, Yan QB, Hu M. External electric field driving the ultra-low
1325 1383
Acc Chem Res (2014) 47(2):593–602. doi:10.1021/ar400180e thermal conductivity of silicene. Nanoscale (2017) 9(21):7227–34. doi:10.1039/c7nr01596h
1326 1384
2. Molle A, Grazianetti C, Tao L, Taneja D, Alam MH, Akinwande D. Silicene, silicene 7. Gao N, Zheng WT, Jiang Q. Density functional theory calculations for two-
1327 derivatives, and their device applications. Chem Soc Rev (2018) 47(16):6370–87. doi:10. dimensional silicene with halogen functionalization. Phys Chem Chem Phys (2012) 1385
1039/c8cs00338f 14(1):257–61. doi:10.1039/c1cp22719j
1328 1386
3. Tokmachev AM, Averyanov DV, Parfenov OE, Taldenkov AN, Karateev IA, 8. Ni Z, Liu Q, Tang K, Zheng J, Zhou J, Qin R, et al. Tunable bandgap in silicene and
1329 1387
Sokolov IS, et al. Emerging two-dimensional ferromagnetism in silicene materials. Nat germanene. Nano Lett (2012) 12(1):113–8. doi:10.1021/nl203065e
1330 Commun (2018) 9(1):1672. doi:10.1038/s41467-018-04012-2 1388
9. Fang D-Q, Zhang S-L, Hu X. Tuning the electronic and magnetic properties of
1331 4. Chowdhury S, Jana D. A theoretical review on electronic, magnetic and optical zigzag silicene nanoribbons by edge hydrogenation and doping. Rsc Adv (2013) 3(46): 1389
properties of silicene. Rep Prog Phys (2016) 79(12):126501. doi:10.1088/0034-4885/79/ 24075–80. doi:10.1039/c3ra42720j
1332 1390
12/126501
10. Sahoo S, Sinha A, Koshi NA, Lee SC, Bhattacharjee S, Muralidharan B. Silicene: An
1333 1391
5. Drummond ND, Zolyomi V, Fal’Ko VI. Electrically tunable band gap in silicene. excellent material for flexible electronics. J Phys D: Appl Phys (2022) 55(42):425301.
1334 Phys Rev B (2012) 85(7):075423. doi:10.1103/physrevb.85.075423 doi:10.1088/1361-6463/ac8080 1392

Frontiers in Physics 12 frontiersin.org

 Tene et al. 10.3389/fphy.2023.1198214

1393 11. Liang Y, Wang V, Mizuseki H, Kawazoe Y. Band gap engineering of silicene zigzag 27. Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B 1451
nanoribbons with perpendicular electric fields: A theoretical study. J Phys Condensed (1976) 13(12):5188–92. doi:10.1103/physrevb.13.5188
1394 Matter (2012) 24(45):455302. doi:10.1088/0953-8984/24/45/455302 1452
28. Aryasetiawan F, Gunnarsson O. The GW method. Rep Prog Phys (1998) 61(3):
1395 12. Sadegh MA, Calizo I. Band gap tuning of armchair silicene nanoribbons using 237–312. doi:10.1088/0034-4885/61/3/002 1453
1396 periodic hexagonal holes. J Appl Phys (2015) 118(10):104304. doi:10.1063/1.4930139 1454
29. Trevisanutto PE, Giorgetti C, Reining L, Ladisa M, Olevano V. Ab initio G W
1397 13. Yang Y, Murali R. Impact of size effect on graphene nanoribbon transport. IEEE many-body effects in graphene. Phys Rev Lett (2008) 101(22):226405. doi:10.1103/ 1455
Electron Device Lett (2010) 31(3):237–9. doi:10.1109/led.2009.2039915 physrevlett.101.226405
1398 1456
14. Niu T, Zhang J, Chen W. Atomic mechanism for the growth of wafer-scale single- 30. Fei Z, Goldflam MD, Wu JS, Dai S, Wagner M, McLeod AS, et al. Edge and surface
1399 crystal graphene: Theoretical perspective and scanning tunneling microscopy plasmons in graphene nanoribbons. Nano Lett (2015) 15(12):8271–6. doi:10.1021/acs. 1457
1400 investigations. 2D Mater (2017) 4(4):042002. doi:10.1088/2053-1583/aa868f nanolett.5b03834 1458
1401 15. Bhowmik S, Rajan AG. Chemical vapor deposition of 2D materials: A review of 31. Gomez CV, Pisarra M, Gravina M, Sindona A. Tunable plasmons in regular planar 1459
modeling, simulation, and machine learning studies. Iscience (2022) 25:103832. doi:10. arrays of graphene nanoribbons with armchair and zigzag-shaped edges. Beilstein
1402 1016/j.isci.2022.103832 J nanotechnology (2017) 8(1):172–82. doi:10.3762/bjnano.8.18 1460
1403 16. Le Lay G, Aufray B, Léandri C, Oughaddou H, Biberian JP, De Padova P, et al. 32. Gomez CV, Pisarra M, Gravina M, Pitarke J, Sindona A. Plasmon modes of 1461
1404 Physics and chemistry of silicene nano-ribbons. Appl Surf Sci (2009) 256(2):524–9. graphene nanoribbons with periodic planar arrangements. Phys Rev Lett (2016) 1462
doi:10.1016/j.apsusc.2009.07.114 117(11):116801. doi:10.1103/physrevlett.117.116801
1405 1463
17. Yue N, Zhang Y. Growth and characterization of graphene, silicene, SiC, and the 33. Nikitin AY, Guinea F, García-Vidal FJ, Martín-Moreno L. Edge and waveguide
1406 related nanostructures and heterostructures on silicon wafer. In: Modeling, terahertz surface plasmon modes in graphene microribbons. Phys Rev B (2011) 84(16): 1464
1407 characterization, and Production of nanomaterials. Sawston: Woodhead Publishing 161407. doi:10.1103/physrevb.84.161407 1465
(2023). p. 337–361.
1408 34. Jia J, Takasaki A, Oka N, Shigesato Y. Experimental observation on the Fermi level 1466
18. Chandiramouli R, Srivastava A, Nagarajan V. NO adsorption studies on silicene shift in polycrystalline Al-doped ZnO films. J Appl Phys (2012) 112(1):013718. doi:10.
1409 nanosheet: DFT investigation. Appl Surf Sci (2015) 351:662–72. doi:10.1016/j.apsusc. 1063/1.4733969 1467
1410 2015.05.166 1468
35. Shao G. Work function and electron affinity of semiconductors: Doping effect and
1411 19. Chegel R, Hasani M. Electronic and thermal properties of silicene nanoribbons: complication due to fermi level pinning. Energ Environ Mater (2021) 4(3):273–6. doi:10. 1469
Third nearest neighbor tight binding approximation. Chem Phys Lett (2020) 761: 1002/eem2.12218
1412 138061. doi:10.1016/j.cplett.2020.138061 1470
36. Falkovsky LA, Varlamov AA. Space-time dispersion of graphene conductivity.
1413 20. Pan L, Liu HJ, Tan XJ, Lv HY, Shi J, Tang XF, et al. Thermoelectric properties of The Eur Phys J B (2007) 56:281–4. doi:10.1140/epjb/e2007-00142-3 1471
1414 armchair and zigzag silicene nanoribbons. Phys Chem Chem Phys (2012) 14(39): 1472
37. Pisarra M, Sindona A, Riccardi P, M Silkin V, M Pitarke J. Acoustic plasmons in
13588–13593. doi:10.1039/c2cp42645e
1415 extrinsic free-standing graphene. New J Phys (2014) 16;083003. doi:10.1088/1367-2630/ 1473
21. Popov VV, Bagaeva TY, Otsuji T, Ryzhii V. Oblique terahertz plasmons in 16/8/083003
1416 graphene nanoribbon arrays. Phys Rev B (2010) 81(7):073404. doi:10.1103/physrevb.81. 1474
38. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, et al.
1417 073404 1475
Electric field effect in atomically thin carbon films. science (2004) 306;666–9. doi:10.
1418 22. Tene T, Guevara M, Viteri E, Maldonado A, Pisarra M, Sindona A, et al. 1126/science.1102896 1476
Calibration of fermi velocity to explore the plasmonic character of graphene
1419 39. Yang L, Park CH, Son YW, Cohen ML, Louie SG. Quasiparticle energies and band 1477
nanoribbon arrays by a semi-analytical model. Nanomaterials (2022) 12(12):2028.
gaps in graphene nanoribbons. Phys Rev Lett (2007) 99(18):186801. doi:10.1103/
1420 doi:10.3390/nano12122028 1478
physrevlett.99.186801
1421 23. Gonze X, Amadon B, Antonius G, Arnardi F, Baguet L, Beuken JM, et al. The 1479
40. Blaber MG, Henry AI, Bingham JM, Schatz GC, Van Duyne RP. LSPR imaging of
ABINIT project: Impact, environment and recent developments. Comput Phys
1422 silver triangular nanoprisms: Correlating scattering with structure using 1480
Commun (2020) 248:107042. doi:10.1016/j.cpc.2019.107042
electrodynamics for plasmon lifetime analysis. The J Phys Chem C (2012) 116(1):
1423 24. Perdew JP, Zunger A. Self-interaction correction to density-functional 393–403. doi:10.1021/jp209466k 1481
1424 approximations for many-electron systems. Phys Rev B (1981) 23(10):5048–79. 1482
41. Egerton RF. Electron energy-loss spectroscopy in the TEM. Rep Prog Phys (2008)
doi:10.1103/physrevb.23.5048
1425 72(1):016502. doi:10.1088/0034-4885/72/1/016502 1483
25. Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, et al. Abinit:
1426 42. Zhang Y, Tan YW, Stormer HL, Kim P. Experimental observation of the quantum 1484
First-principles approach to material and nanosystem properties. Comput Phys
Hall effect and Berry’s phase in graphene. nature (2005) 438(201):201–4. doi:10.1038/
1427 Commun (2009) 180(12):2582–615. doi:10.1016/j.cpc.2009.07.007 1485
nature04235
1428 26. Troullier N, Martins JL. Efficient pseudopotentials for plane-wave calculations. II. 1486
43. Han MY, Özyilmaz B, Zhang Y, Kim P. Energy band-gap engineering of graphene
Operators for fast iterative diagonalization. Phys Rev B (1991) 43(11):8861–9. doi:10.
1429 nanoribbons. Phys Rev Lett (2007) 98(20):206805. doi:10.1103/physrevlett.98.206805 1487
1103/physrevb.43.8861
1430 1488
1431 1489
1432 1490
1433 1491
1434 1492
1435 1493
1436 1494
1437 1495
1438 1496
1439 1497
1440 1498
1441 1499
1442 1500
1443 1501
1444 1502
1445 1503
1446 1504
1447 1505
1448 1506
1449 1507
1450 1508

Frontiers in Physics 13 frontiersin.org