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Electronic structures and transport properties of SnS-SnSe nanoribbon lateral

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Article in Physical Chemistry Chemical Physics · March 2019

DOI: 10.1039/C9CP00427K

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Electronic structures and transport properties of

SnS–SnSe nanoribbon lateral heterostructures†
Cite this: Phys. Chem. Chem. Phys.,
2019, 21, 9296
Yang Yang, ab Yuhao Zhou,ab Zhuang Luo,a Yandong Guo, b
Dewei Rao *a
and Xiaohong Yan*ab

Received 23rd January 2019,
Accepted 26th March 2019
DOI: 10.1039/c9cp00427k
rsc.li/pccp
The electronic structures of phosphorene-like SnS/SnSe nanoribbons and the transport properties of a
SnS–SnSe nanoribbon lateral heterostructure are investigated by using first-principles calculations
combined with nonequilibrium Green’s function (NEGF) theory. It is demonstrated that SnS and SnSe
nanoribbons with armchair edges (A-SnSNRs and A-SnSeNRs) are semiconductors, independent of the
width of the ribbon. Their bandgaps have an indirect-to-direct transition, which varies with the ribbon width.
In contrast, Z-SnSNRs and Z-SnSeNRs are metals. The transmission gap of armchair SnSNR–SnSeNR is
different from the potential barrier of SnSNR and SnSeNR. The I–V curves of zigzag SnSNR–SnSeNR exhibit
a negative differential resistive (NDR) effect due to the bias-dependent transmission in the voltage window
and are independent of the ribbon width. However, for armchair SnSNR–SnSeNR, which has a low
current under low biases, it is only about 10 6 mA. All the results suggest that phosphorene-like MX
(M = Sn/Ge, X = S/Se) materials are promising candidates for next-generation nanodevices.

1 Introduction puckered structures, the electronic transport properties of MX

Two-dimensional materials, such as graphene, hexagonal
boron nitride (h-BN), phosphorene, and transition metal
dichalcogenides (TMDs), have attracted increasing attention
due to their unique properties and potential applications in
nanodevices.1–10 Monolayer and few-layer materials exhibit
novel physical properties, different from their bulk materials,
which inspired the design of new 2D materials with unique
properties.
Recently, monolayers of group-IV monochalcogenides, MX
(M = Sn/Ge, X = S/Se), have triggered considerable interest.11–20
Theoretical studies have revealed that MX materials have
indirect bandgaps, except for monolayer GeSe.21,22 Several
studies found that their bandgaps can be tuned by strain and
electric fields.23–27 It has been demonstrated that in-plane
compressive strain applied to a two-dimensional MX can effec-
tively reduce bandgaps and eventually lead to a semiconductor-
to-metal transition that shows unique properties. Moreover,
Huang et al. reported that the difference in the bandgaps is
induced by structural anisotropy.28 Due to their fascinating
electronic structure, such as that shown by phosphorene-like
a
School of Materials Science and Engineering, Jiangsu University,
Zhenjiang 212013, China. E-mail: dewei@ujs.edu.cn
b
College of Electronic and Optical Engineering, Nanjing University of Posts and
Telecommunications, Nanjing 210046, China. E-mail: yanxh@ujs.edu.cn
† Electronic supplementary information (ESI) available: Geometric and electronic
structures of nanoribbons. See DOI: 10.1039/c9cp00427k
monolayers have been widely investigated in recent years.
Zhang et al. showed that monolayer b-GeSe exhibits anisotropic
electron/hole transport with a high electron mobility of 2.93 
104 cm2 V 1 along the armchair direction.29 An et al. studied
the electronic transport properties of zigzag MX nanoribbons.30
Their calculations revealed that all these nanoribbons show a
negative differential resistive (NDR) effect. Li et al. explored
theoretically the electronic properties of monolayer GeS.31 They
found that monolayer GeS has a high electron mobility, nearly
3680 cm2 V 1, which is much higher than that of monolayer
MoS2 (B200 cm2 V 1).
Currently, two-dimensional heterostructures based on atom-
ically thin 2D materials have attracted considerable interest
and play a crucial role in next generation high-performance
nanodevices.32–39 Two-dimensional heterostructures can be
created by stacking 2D materials layer-by-layer vertically (vertical
heterostructures) or by aligning their in-plane interfaces (lateral or
in-plane heterostructures). Compared to the vertical heterostruc-
tures, the lateral heterostructures show a smaller interface area, a
higher epitaxial quality, simpler band alignment, and distinct
phase separation.40 These properties are extremely beneficial for
the design of nanodevices. As a direct consequence, the lateral
heterostructures based on group-IV monochalcogenides have also
been extensively studied. Zhao et al. investigated the band align-
ment and the electronic properties of lateral heterostructures made
of monolayer group-IV monochalcogenides.41 They demonstrated
that several lateral heterostructures show type-II band alignment,
which makes their use in photovoltaic applications possible.

9296 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 This journal is © the Owner Societies 2019
Paper
Because of their fascinating geometrical and electronic structures,
the lateral heterostructures built with group-IV monochalcogenides
may have potential applications in many fields, especially in
nanoelectronics. However, only a few works have reported their
application in transport properties.
In this work, the electronic structures and transport proper-
ties of SnS–SnSe nanoribbon lateral heterostructures are inves-
tigated. The results show that all the armchair nanoribbons are
semiconductors and have an indirect-to-direct transition with
the expanding width of the ribbon. In contrast, all the zigzag
nanoribbons are metallic. The transport properties of the
lateral SnSNR–SnSeNR heterostructures are discussed in detail
in the following section. The zigzag SnS–SnSe nanoribbons
exhibit the NDR effect, which is independent of the nanoribbon
width. For the armchair SnS–SnSe nanoribbons, a low current
through the nanoribbon under low biases is observed. These
data indicate that the SnSNR–SnSeNR lateral heterostructures
have potential applications in the next-generation of nanodevices.
This work may provide more guidance in the design of nanodevices
based on other two-dimensional materials, such as group-6 TMDs
and group-10 TMDs.42–45
2 Computational methods
The atomistix toolkit (ATK) code package based on density
functional theory combined with the nonequilibrium Green’s
function and Vienna ab initio simulation package (VASP) were
employed in this work to perform the calculations.46–48 For ATK,
the generalized gradient approximation (GGA) of Perdew–Burke–
Ernzerhof (PBE) was used to describe the exchange–correlation
potential. The SG15 pseudopotentials, which are considered to
be the state of the art for norm-conserving pseudopotentials, and
medium basis sets were employed in the transport calculation.
The Kohn–Sham Hamiltonian was evaluated in a real space grid
with a density mesh cut-off of 500 eV. The Brillouin zone
integration was performed using a 1  1  11 Monkhorst–Pack
k-point sampling for the electronic structures and a 1  1  100
sampling for the transport calculations. The convergence criter-
ion for the total energy was set at a value of 10 5 eV. All the
geometries were fully relaxed until the force on each atom
reached less than 0.01 eV Å 1. For VASP, ion–electron inter-
actions were described by a projected augmented wave, in which
the exchange–correlation functional was Perdew–Burke–Ernzer-
hof within the generalized gradient approximation. Numerical
convergence was achieved with thresholds of 10 5 eV (10 6 eV
for DOS calculations) in energy and 10 2 eV Å 1 in force with a
cutoff energy of 500 eV. Furthermore, a vacuum spacing of at
least 10 Å was added in the direction perpendicular to the z axis
to avoid the interaction between adjacent layers.
3 Results and discussion
3.1 Electronic structures of SnS and SnSe nanoribbons
The width is an important factor for the properties of nano-
ribbons. Therefore, to study the effect of the width, seven types
This journal is © the Owner Societies 2019
PCCP
of armchair nanoribbons of SnS and SnSe with a width from
6 to 12 atomic chains and their zigzag nanoribbons were built.
These structures are denoted as nA-SnSNR or nA-SnSeNR, and
nZ-SnSNR or nZ-SnSeNR, with n = 6–12, respectively, and they
are displayed in Fig. 1a and Fig. S1–S4 in the ESI.† Initially, the
electronic structures, including band structures and density of
states (DOS), were studied. They are shown in Fig. S5–S8 (ESI†).
Clearly, all the zigzag ribbons are metallic since two bands
cross the Fermi level, which are highlighted by red and blue
lines, respectively, and their states are distributed both above
and below the Fermi level. The electronic structures of the
armchair nanoribbons should be analysed in detail for their
tuneable band structure, which changes with their width.
Fig. 1b shows that the band gaps of the armchair SnSNRs
and SnSeNRs with increasing width fluctuate. This means
that the nanoribbons of the group-IV monochalcogenides
can be regulated by varying their widths. Similar phenomena
have been reported for MoS2 nanoribbons and graphene nano-
ribbons. The band gaps of the armchair SnSNRs are in the
range of 1.3–1.45 eV and the band gaps of the SnSeNRs have an
energy range of 0.8–1.2 eV, which is smaller than that of the
SnSNRs. The bandgaps are significantly transformed between
indirect and direct gaps, as colored in Fig. 1b. For the SnSNRs,
ribbons with a width of 7A and 11A are indirect-gap semicon-
ductors while 6A-, 8A-, and 10A-SnSeNRs are indirect-gap
semiconductors. Details of these band structures are displayed
in Fig. S5 and S6 (ESI†). These interesting phenomena can be
explained by the quantum confinement effect.
3.2 Transport properties of SnSNR–SnSeNR heterostructure
nanoribbons
As has been mentioned above, two-dimensional heterostructures
could be potential candidates for the design of nanodevices.
Previous works demonstrated that good electronic transport can
be obtained from pristine MX nanoribbons. Despite this, their
heterostructure nanoribbons have not been studied systemati-
cally. In this section, the transport properties of both armchair
and zigzag SnSNR–SnSeNR heterostructure nanoribbons are
explored. The two-probe device configuration of a 6A-SnSNR–
SnSeNR is presented in Fig. 2a. It consists of three regions: a left
electrode, a right electrode, and a central region. In the ATK, the
left and the right electrodes are periodic and perpendicular to
Fig. 1 (a) The geometric structure of monolayer MX (M = Sn, Ge; X = S,
Se), in which the black arrows indicate armchair and zigzag directions of
nanoribbons. (b) The band gaps of armchair SnS and SnSe nanoribbons as
a function of nanoribbon width.
Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 | 9297
PCCP
Fig. 2 (a) Two-probe device structure of SnSNR–SnSeNR. Left/right
electrodes are confined within the rectangles. The transmission spectra
of (b) 6A-SnSNR–SnSeNR and (c) 6Z-SnSNR–SnSeNR. The projected local
densities of states (PLDOS) of (d) 6A-SnSNR–SnSeNR and (e) 6Z-SnSNR–
SnSeNR.
the transport direction. The central region is finite and it
consists of SnSNR and SnSeNR in the form of heterostructure
nanoribbons. Before exploring the properties of these devices,
the heterostructure nanoribbons of 6A-SnSNR–SnSeNR and
6Z-SnSNR–SnSeNR were optimized through the VASP code, as
well as the ATK code, which are both displayed in Fig. S9 (ESI†).
Clearly, the heterostructures calculated by the two software
programs are similar. Moreover, two nanoribbons are connected
tightly without obvious deformation and this indicates that these
structures are reasonably well designed.
In general, the transmission spectrum is one of the most
intuitive properties in the study of the quantum transport
behavior of a device. The transmission spectra of 6A-SnSNR–
SnSeNR and 6Z-SnSNR–SnSeNR were calculated and are illu-
strated in Fig. 2b and c, respectively. For 6Z-SnSNR–SnSeNR, a
transmission peak appears near the Fermi level and this
indicates a high transmission coefficient. In contrast, the
transmission spectrum of 6A-SnSNR–SnSeNR (Fig. 2b) exhibits
a wide transmission gap near the Fermi level, which means that
the transmission coefficient for 6A-SnSNR–SnSeNR is zero
(or close to zero) in this region. It should be noted that the
potential barriers for electrons (Fe) and holes (Fh) are 0.85 eV
and 0.48 eV, respectively. The energy difference between the
Fermi level and the CBM (or VBM) for 6A-SnSNR is 0.82 eV
(or 0.51 eV), while it is 0.44 eV (or 0.43 eV) for 6A-SnSeNR.
The differences among 6A-SnSNR–SnSeNR, 6A-SnSNR, and
6A-SnSeNR demonstrate that the heterostructures can effi-
ciently regulate the transport properties. In order to clearly
display the transport properties, the projected local densities of
states (PLDOS), in which the local density of states of the device
is projected along the z axis, of 6A-SnSNR–SnSeNR was calcu-
lated. As shown in Fig. 2d, the black region of the PLDOS
indicates that the density of states in this region is zero
9298 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301
Paper
Fig. 3 The I–V curves of 6A-SnSNR–SnSeNR (blue line) and 6Z-SnSNR–
SnSeNR (red line).
(or close to zero), leading to the zero-transmission region in
the transmission spectrum in Fig. 2b. For 6Z-SnSNR–SnSeNR
(Fig. 2e), the black area is located above the Fermi level and this
is consistent with the data shown in Fig. 2c.
To deeply understand the electronic transport properties,
the current–voltage (I–V) curves of the nanomaterials were
simulated. Fig. 3 shows the self-consistently calculated I–V
characteristic curves of 6A-SnSNR–SnSeNR and 6Z-SnSNR–
SnSeNR. The bias voltages are in the range of 0–1 V with an
interval of 0.1 V. The blue line in Fig. 3 shows the I–V
characteristic curve of 6A-SnSNR–SnSeNR. One can observe
that the current is very low when the bias voltage is in the
range of 0–0.8 V, which is only about 10 5–10 3 nA when the
bias voltage is below 0.8 V. Surprisingly, the current increases
rapidly when the voltage increases to 1.0 V and reaches 58 nA: it
shows a four orders of magnitude increment in a narrow bias
voltage range of 0.2 V. These interesting phenomena will be
explained later in detail. The I–V curve of 6Z-SnSNR–SnSeNR is
illustrated in Fig. 3 by a red line and it is different from the one
of 6A-SnSNR–SnSeNR. Obviously, upon the increase of the
voltage bias from 0 to 1.0 V, the current decreased in the region
of 0.3–0.6 V. This phenomenon is known as the NDR effect.49–53
In the range of 0–0.3 V, the current initially increases and
reaches the maximum value (about 11155 nA, denoted as Ipeak)
at 0.3 V. The current then decreases slightly in the range of
0.3–0.4 V. Evidently, the current decreases dramatically with a
bias voltage in the range 0.4–0.6 V from 10558 nA to 2173 nA.
It has been demonstrated that the current peak-to-valley ratio
(PVR) is an important characteristic to describe the NDR effect
and that it is defined as PVR = Ipeak/Ivalley. In most applications
for NDR devices, a high current peak-to-valley ratio is expected.
For 6Z-SnSNR–SnSeNR, the corresponding PVR is 5.1, which
is higher than in the cases of the pristine zigzag SnS and
SnSe nanoribbons.30 In conclusion, the NDR effect of the
6Z-SnSNR–SnSeNR heterostructure has potential applications
in logic gates, high-frequency oscillators, mixers, and electronic
amplifiers.
This journal is © the Owner Societies 2019
Paper PCCP

Fig. 4 The bias-dependent transmission spectra of 6A-SnSNR–SnSeNR.

(a) 0.7 V, (b) 0.8 V, (c) 0.9 V and (d) 1.0 V. The blue dashed line indicates the
Fig. 5 The bias-dependent transmission spectra of 6Z-SnSNR–SnSeNR
bias window.
at the bias voltage of (a) 0.3 V, (b) 0.5 V, (c) 0.6 V, and (d) 1.0 V. The blue
dashed line indicates the bias window.

In order to explain the aforementioned phenomena in the

then disappears and the current increases again with a bias
I–V curves, the corresponding bias-dependent transmission
voltage up to 1.0 V.
spectra were calculated.54,55 The transmission spectra for
The transport properties of 7Z- and 8Z-SnSNR–SnSeNR, and
6A-SnSNR–SnSeNR with bias voltages of 0.7 V, 0.8 V, 0.9 V,
7A- and 8A-SnSNR–SnSeNR were also investigated here in
and 1.0 V are presented in Fig. 4. It was observed that the zero-
comparison to previous works on other nanoribbons,56,57
transmission crosses a broad range of energy near the Fermi
which exhibit the odd–even effect in the electronic transport
level with a bias voltage of 0.7 V and 0.8 V. In other words, there
of the nanoribbons (nanoribbons with odd chains exhibit
is a wide transmission gap around the Fermi level under the
different electronic transport properties compared to that of
applied voltage. It is difficult for the incident electrons to pass
even chains). The goal was to examine whether the SnSNR–
through and this results in a low current in the bias voltage
SnSeNR lateral heterostructure displays the odd–even effect. In
range of 0–0.8 V. In contrast, a transmission spectrum appears
Fig. 6, the I–V curves of 7Z- and 8Z-SnSNR–SnSeNR, and 7A- and
in the energy windows where the bias voltage reaches 1.0 V.
8A-SnSNR–SnSeNR are presented. One can notice that 7Z- and
A small transmission peak appears in the bias window and the
8Z-SnSNR–SnSeNR, and 7A- and 8A-SnSNR–SnSeNR exhibit I–V
corresponding current increases dramatically when the bias
curves similar to those of 6Z-SnSNR–SnSeNR and 6A-SnSNR–
voltage increases from 0.8 V to 1.0 V.
SnSeNR, respectively.
For 6Z-SnSNR–SnSeNR, the presence of the NDR effect is
The calculation results demonstrate that the ribbon widths
beneficial for its application in nanodevices. In order to explain
have little influence on the transport properties. All the zigzag
the NDR effect, the corresponding bias-dependent trans-
SnSNR–SnSeNR lateral heterostructures exhibit similar electronic
mission spectra are illustrated in Fig. 5. The transmission spectra
transport properties, including the NDR effect. Interestingly,
at the applied bias voltages of 0.3 V, 0.5 V, 0.6V, and 1.0 V were
for 7Z- and 8Z-SnSNR–SnSeNR, the NDR effect appears in two
studied. As is well known, the current through the nanoribbon is
regions with a maximum peak-to-valley ratio of 3.3 and 3.0 for
determined by the corresponding bias-dependent transmission
coefficient T(E). In the bias-dependent transmission spectrum,
the chemical potentials of the left and the right electrodes are
separated by the bias and distributed evenly around the Fermi
levels. Therefore, the current is determined by the integral of
the transmission spectrum within the bias window. One can
see that when the bias voltage increases from 0.3 V to 0.5 V, the
integral decreases dramatically and this indicates a decrease in
the current. This NDR effect is shown in Fig. 3. In addition,
dramatic decreases of the integrated areas are also observed in
the range of 0.5–0.6 V. With the increase of the bias voltage, the
transmission spectrum becomes narrower and smaller than Fig. 6 The I–V curves of (a) 6A-, 7A-, and 8A-SnSNR–SnSeNR and (b)
0.3 V when a bias voltage of 0.6 V is applied. The NDR effect 6Z-, 7Z-, and 8Z-SnSNR–SnSeNR.

This journal is © the Owner Societies 2019 Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 | 9299
PCCP
7Z-SnSNR–SnSeNR and 8Z-SnSNR–SnSeNR, respectively. Similarly,
6A-SnSNR–SnSeNR, 7A-SnSNR–SnSeNR, and 8A-SnSNR–SnSeNR
exhibit similar transport properties. The current through the
nanoribbon is very low (only about 10 5–10 2 nA) under a low
bias. Then, the current increases linearly with the voltage and
reaches the maximum current. Specifically, the current reaches a
maximum current of 497 nA for 7A-SnSNR–SnSeNR, which is
much higher than that of 6A-SnSNR–SnSeNR. The current of
8A-SnSNR–SnSeNR decreases in the range of 0.9–1.0 V, which is
mainly due to the decrease of the transmission spectrum. This is
consistent with the above conclusion that the decrease in the
current is induced by the decrease of the transmission coefficients
near the Fermi level. The bias-dependent transmission spectra of
7A- and 8A-SnSNR–SnSeNR, and 7Z- and 8Z-SnSNR–SnSeNR were
also calculated and are presented in Fig. S10–S13 (ESI†). They
reasonably explain the I–V curves of 7Z- and 8Z-SnSNR–SnSeNR,
and 7A- and 8A-SnSNR–SnSeNR.
3 Conclusions
In summary, the electronic structures and the transport pro-
perties of SnSNR–SnSeNR were investigated by using first-
principles calculations combined with nonequilibrium Green’s
function theory. The results demonstrate that armchair SnSNRs
and SnSeNRs are semiconductors, independent of their ribbon
width. Their band gaps fluctuate with the ribbon width and
have an indirect-to-direct transition. In contrast, SnS and SnSe
nanoribbons with zigzag edges are metals and have similar
band structures. The calculations on electronic transport reveal
that 6A-SnSNR–SnSeNR exhibits a wide transmission gap near
the Fermi level and low current through the lateral hetero-
structure in the I–V curve. However, the I–V curve of 6Z-SnSNR–
SnSeNR exhibits an interesting negative differential resistive
effect with bias voltage in the range of 0.3–0.6 V. This is
induced by the decrease of the bias-dependent transmission
coefficient within the voltage window. In addition, the
transport properties of 7Z- and 8Z-SnSNR–SnSeNR, and
7A- and 8A-SnSNR–SnSeNR were also investigated in order to
study the odd–even effect in the electronic transport. It was
demonstrated that 7A- and 8A-SnSNR–SnSeNR, and 7Z- and
8Z-SnSNR–SnSeNR exhibit similar transport properties to those
of 6A-SnSNR–SnSeNR and 6Z-SnSNR–SnSeNR, respectively,
independent of the nanoribbon width. The results demonstrate
that the SnSNR–SnSeNR lateral heterostructures have potential
applications in next-generation nanodevices and may provide
more guidance in the design of nanodevices.
Conflicts of interest
There are no conflicts to declare.
Acknowledgements
We acknowledge the support from the National Natural Science
Foundation of China (No. 51801075, 91750112), Postgraduate
9300 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301
Paper
Research & Practice Innovation Program of Jiangsu Province
(SJCX18_0727), and the project of Zhenjiang key laboratory of
advanced sensing materials and devices (No. SS2018001).
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