Applied Physics A (2021) 127:123

https://doi.org/10.1007/s00339-020-04184-z

Band structure engineering in gallium sulfide nanostructures

M. Mosaferi1 · I. Abdolhosseini Sarsari1   · M. Alaei1

Received: 1 August 2020 / Accepted: 1 December 2020

© The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2021

Abstract
The gallium sulfide monolayer is demonstrated as a promising two-dimensional semiconductor material with considerable
properties. The present work, investigates the bandgap modulation of GaS monolayer under biaxial or uniaxial strain, using
density functional theory calculation. We find that GaS monolayer shows an indirect bandgap that limits its optical applica-
tions. The uniaxial strain shifts bandgap from indirect to direct in gallium sulfide monolayer at the strain of 𝜀 = − 10 percent
along y direction. Also, by analyzing Poisson’s ratio, we figure out that Gallium Sulfide monolayer has isotropic mechanical
nature under pressure. The detailed reasons for the bandgap modulation are discussed by analyzing the projected density of
states. Besides, we investigate indirect to direct bandgap shifts on Gallium Sulfide nanoribbons through varying nanoribbon
width as well as edge hydrogen passivations. The direct bandgap accompanied by the isotropic mechanical feature in the
Gallium Sulfide monolayer, facilitates and moves up its practical application.

Keywords  Gallium sulfide · Indirect to direct band gap transition · Isotropic Poisson’s ratio

1 Introduction more 2D materials that demonstrate their properties that may

The 2D materials hold great promise in the design of new
nano-devices for future applications, due to their fascinat-
ing electronic, mechanical, optical, and thermal properties
which are caused by their low dimensionality and quantum
confinement effect. These nanostructures show novel prop-
erties that are superior to their bulk counterparts[1]. 2D
nano-sheets with hexagonal structure, such as graphene [2],
hexagonal boron nitride (h-BN) [3], silicene [4, 5], stanine
[6], phosphorene [7, 8], and transition metal dichalcogenides
(TMDs) [9–12] have attracted extensive research effort due
to their excellent performance in nanoelectronic devices in
recent years. The novel properties of these 2D materials
are promising for numerous industrial applications such as
Optoelectronic, photodetectors, catalytic, superconductors,
spintronic films [13]. The utility of these materials, however,
is limited by some imperfections such as the lack of a band-
gap in graphene and the relatively low mobility in some
TMDs [14]. It has motivated continuing work in search of
* I. Abdolhosseini Sarsari
abdolhosseini@iut.ac.ir
1
Department of Physics, Isfahan University of Technology,
Isfahan 84156‑83111, Iran
lead to improving specific performance.
Recently, another class of 2D materials, metal chalco-
genides, came into being and attracted considerable atten-
tion. These layered materials generally possess the chemi-
cal formula MX, where M and X belong to group IIIA and
group IVA, respectively. GaS nano-sheet was successfully
isolated by micromechanical cleavage technique [15, 16].
Monolayer gallium sulfide has been used in photodetectors,
photoelectric devices, electrical sensors, near-blue light
emitting devices [16–19], and field effect transistors (FET).
The mobility of 0.1 c­ m2/V.S have been measured by David
et al [20] in ultra-thin GaS bottom-gate transistors. Moreo-
ver, the piezoelectric coefficients of GaS monolayer are of
the same order of magnitude as discovered two-dimensional
(2D) piezoelectric materials such as the boron nitride (BN)
and ­MoS2 monolayers [21].
Gallium sulfide is an indirect bandgap semiconductor that
presents an obstacle for optoelectronic devices applications
involving light harvesting, light emitting, photodetectors and
lasers. Since the strain plays an important role to engineer
bandgap of 2D structures, [22–31], it would be very interest-
ing to investigate the effect of strain on the band structure
of GaS. If the energy difference of the indirect and direct
bandgap is small, then it may be possible to achieve indirect-
direct bandgap transition.

13
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 123   Page 2 of 9
Fig. 1  Schematic showing the crystal structure of GaS monolayer
with (a) top view and (b) side view. The blue and yellow spheres rep-
resent the Ga and S atomic species, respectively. a0 and d represent
the lattice constant and the thickness of the GaS monolayer as defined
by the distance between the top and bottom layer of sulfur atom. The
x and y orientations correspond to the zigzag and armchair direction,
respectively
A primitive cell of GaS contains four Gallium atoms and
four sulfur atoms. Its structure is formed from four layered
of S–Ga–Ga–S type as illustrated in Fig. 1. The interlayers
dominantly experience the Van der Waals interaction, while
within the layer the Ga and X atoms form the strong covalent
bond that makes possible isolating system to have monolayer
and nanoribbons structures.
In the present work, we have studied the electronic proper-
ties of GaS monolayer under strain using ab initio techniques.
The strain can be applied by a lattice mismatch between sub-
strate and 2D systems experimentally [32]. The deformation
in the material in a direction perpendicular to the direction of
the applied force, Poisson’s ratio, is calculated for this sys-
tem to show whether it has related anisotropy or not. we also
focused on the effect of edge passivation on the electronic band
structures of the GaS nanoribbons. We will tune the electronic
properties of edge zigzag and armchair GaS nanoribbons by
edge passivation.
13
M. Mosaferi et al.
The remainder of the paper is organized as follows: Sect. 2
discusses the first principles methods. Section 3, the results
and discussions, including the investigation of biaxial and
uniaxial strain effect on the GaS monolayer and nanoribbons
structure.
2 Method
The calculations were performed using ab initio density
functional theory (DFT) in conjunction with projector aug-
mented wave (PAW) potentials [33]. Perdew-Burke Ernz-
erted (PBE) approximation to the electronic exchange and
correlation [34] carried out, as implemented in the Quantum
Espresso (QE) package [35]. The k-point mesh in the lat-
eral directions was always 9 × 9 × 1 while, the 8 × 1 × 1 grid
k-points was used for armchair nanoribbons and 1 × 12× 1 for
zigzag nanoribbons. A kinetic energy cutoff of 500 eV was
used for the plane-wave expansion. Test calculation with
the bigger number of k-points and higher cutoff gave essen-
tially the same results. The layered GaS is modeled using
a supercell method with 2D periodic boundary conditions.
A vacuum region of 20 Å along the c direction was used to
separate the layers system in order to avoid spurious inter-
actions. The geometric structures of the GaS monolayer are
optimized by the conjugate-gradient minimization scheme.
All of the atoms in the unit-cell are fully relaxed until the
force on each atom is minimized. The GaS nanoribbons can
be constructed by cutting the GaS monolayer. Depending on
the direction of termination, there exist two kinds of nanor-
ibbons: armchair and zigzag. The armchair GaS nanorib-
bons and zigzag GaS nanoribbons can be labeled as Na-ANR
and Nz-ZNR, respectively, where Na indicates the number of
dimer lines in armchair NR and Nz is zigzag chains across
the ribbon width (See 6-ANR and 8-ZNR in Fig. 9). We used
Critic2 package for Bader analysis. Critic2 is a program for
the topological analysis of charge in periodic systems  [36].
3 Results and discussion
Here, we examine the bandgap evolution under biaxial and
uniaxial strain. In spite of DFT bandgap underestimation in
semiconductors, The change of the bandgap vs. strain within
DFT has the same trend compared to the sophisticated meth-
ods like the configuration interaction method [37]. The pre-
sent work is mainly focused on the strain effect on the elec-
tronic band structure by the GGA-PBE. As expected not
only the Ga–S bond length but also the distance between
S atoms vary with applied strain, thus, the bandgap can be
significantly tuned by biaxial and uniaxial strain. The equi-
librium structure was exposed to mechanical strain via two
Band structure engineering in gallium sulfide nanostructures Page 3 of 9  123

approaches, the biaxial deformation and uniaxial one. In the 3

biaxial deformation, 2D isotropic deformation is applied on
the hexagonal unit cell by simultaneous change of a0 and b0 2.5
lattice constant, while in uniaxial deformation, a0 ( b0 ) along
the zigzag (armchair) direction is varied in the rectangular

Band gap (eV)

2
unit cell. The strain along the x and y direction are given by
𝜖x = (ax − a0 )∕a0 , and 𝜖y = (by − b0 )∕b0 , (1) 1.5
respectively. Where ax and by are deformed lattice constant
along x and y directions. Our optimized ab initio lattice con- 1
stant, a0 and b0 , in the unstrained structure of GaS monolayer
are 3.64 Å and 2.47 Å, respectively, that show a good agree- 0.5
ment with reference [38].
0
-10 -8 -6 -4 -2 0 2 4 6 8 10
3.1 Biaxial strain strain (%)

Our DFT calculations found that the strain-free GaS mon-
olayer is the semiconductor with an indirect bandgap, that
the valence band maximum (VBM) locates along the Γ -K
line while the conduction band minimum (CBM) lies at Γ as
shown in Fig. 2. To better understand the bandgap depend-
ence of the strain, we calculated the effect of the biaxial
strain on the band structure. The results are represent in
Fig. 2 for each strain. With tensile biaxial strain, the energy
of the CBM at Γ reduces rapidly. But the VBM as labeled
Λ , remains almost unchanged up to +6% , while applying
more strain causes rising VBM energy. So applying biaxial
tensile strain, the CBM and VBM location in BZ are fixed
at Γ and Λ point, while their corresponding energy moves
close to the Fermi level.
Figure 3 shows variation of bandgap as a function of
biaxial strain. It indicates the bandgap energy of GaS mon-
olayer decreases almost linear with increasing tensile strain,
However, compressive strain causes an increase in the band-
gap up to 𝜀 = −4% and a reduction by applying more strain.
During the compression there is an evolution in the Brillouin
Fig. 3  Bandgap variation of GaS monolayer versus biaxial compres-
sive strain and tensile strain in the range of 𝜀 = −10% to 𝜀 = 10% .
The various gaps are indicated by the location in the irreducible
Brillouin Zone were the VBM and CBM occur
zone positions of the VBM and CBM as mentioned on the
Fig. 3, while in tensile part those positions remains fixed.
With the compressive strain of 𝜀 = −2% , the VBM remain-
ing at Λ while the CBM shifted to M. When 𝜀 = −4% , the
CBM of monolayer switches from M to K, while keeps the
VBM unchanged and so on. Although there are shifts in
the BZ positions of VBM and CBM by the applying biaxial
strain (in the range of 𝜀 = −10% to 𝜀=10% ), no indirect to
direct bandgap transition occurs (See details in Fig. 2).
We calculated the projected density of states (PDOSs) for
the GaS monolayer to understand bandgap engineering via
biaxial strain. Figure 4 shows the electronic states of GaS
monolayer near the CBM and VBM contributed mainly from
pz and s orbitals of the Gallium atoms and the py orbital of
the Sulfur atoms. The S py orbital plays a vital role in the
VBM as the tensile strain applied, the CBM and the VBM

→
compressive
→ tensile
-10% -8% -6% -4% -2% 0% +2% +4% +6% +8% +10%
3.5
3
2.5
2
1.5
1
E-Ef (eV)

0.5
0
-0.5
-1
-1.5
-2
-2.5
-3
-3.5
Γ K M ΓΓ K M ΓΓ K M ΓΓ Λ K M ΓΓ Λ K M Γ Γ K M Γ ΓΛ K M ΓΓ Λ K M ΓΓ Λ K M ΓΓ Λ K M ΓΓ Λ K M Γ

Fig. 2  First-principles band structure of monolayer GaS under biaxial of states. The horizontal dashed lines indicate the Fermi level. The
tensile and compressive strain. The negative value indicates the com- fermi level is set to zero
pressive strain. The dashed lines are guide for an eye for energy shifts

13
 123   Page 4 of 9 M. Mosaferi et al.

Fig. 4  Projected density of states of GaS monolayer under a biaxial tensile strain and b biaxial compressive strain. The panels a-c and b-d refer
to the Ga and S atoms, respectively. The vertical dashed lines indicate the Fermi level. The Fermi level is aligned at zero

shift toward the Fermi level. At 𝜀 = 4% , the S py orbital

1.1 changes back and VBM is replaced by S pz orbital. On the
1 other hand, when we applied the compressive strain of
0.9 𝜀 = −2% and 𝜀 = −4% , the CBM and VBM of sulfur atoms
are not contributed by the same electric components as that
0.8
of pristine one. As shown in Fig. 4 at 𝜀 = −2% and 𝜀 = −4% ,
0.7
the CBM and VBM of sulfur atoms are mainly contributed
ΔE (eV)

0.6 by p z orbital. At the same time, the electronic component

0.5 of VBM of Ga is not changed, and it is still contributed by
0.4 Ga s and pz orbitals. In contrast, the electronic components
0.3 of CBM of Ga are changed and contributed by Ga pz and py
0.2 orbitals. The main changing in the electronic contribution
0.1 of CBM and VBM of sulfur atoms, leading to a bandgap
enhancement for GaS monolayer at 𝜀 = −2% and 𝜀 = −4% .
0
As the compression increases further, above 𝜀 = −4% the
-10 -8 -6 -4 -2 0 2 4 6 8 10 S and Ga py orbitals shift toward the Fermi level, and the
strain (%) bandgap decreases again.
In the end, we calculated the energy difference ( ΔE  )
Fig. 5  Variation of ΔE between the strain-free and strained GaS mon- between strained and strain-free GaS monolayer as the
olayer as function of biaxial strain function of biaxial strain. The ΔE increases monotonously

13
Band structure engineering in gallium sulfide nanostructures Page 5 of 9  123

(Fig. 5) for both tensile and compressive strains, shows that
the system is in the range of the elastic deformation. There-
fore, after removing applied strain, the structure releases
back to the original structure.
For more analysis, we examine the charge transfer
between Ga and S atoms By Bader analysis [39]. The deple-
tion of charge on Ga atom is 0.82e in pristine GaS mon-
olayer, whereas excess charge on S atoms that proves the
ionicity in Ga–S bonding. The charge transfer from S to Ga
increases with increasing compressive biaxial strain. Thus,
we conclude that the Ga–S bonds become less ionic and
mix ionic-covalent because of deference in electronegativity
in comparison with equilibrium structure. As the sizeable
tensile strain is applied, (above 𝜀 = 6% ) charge on the sul-
fur and gallium come back to near isolate atom due to the
distance between S and Ga os increased.
3.2 Uniaxial strain
In the band structure of the pristine GaS monolayer that
the VBM and CBM locations are between Γ -X and Γ
point respectfully are investigated under zigzag and arm-
chair strain.(see Fig.  6). We define the 𝜀x and 𝜀y as the
strain applied along the zigzag and armchair directions,
respectively. Under zigzag compressive strain, the VBM is
retained between Γ-X, as the value of the compressive strain
increases, the energy of A point gradually increases. Beyond
𝜀 = −6x% , A has a highest energy and thus represent the
VBM. With an increase compression, the dispersion relation
of the CBM at Γ gradually deform, therefore making the pris-
tine CBM point at Γ move to another energy point between Γ
-X, above 𝜀 = −4x% . And the indirect semiconductor charac-
ter is retained. As the zigzag tensile uniaxial strain applied,
the bandgap retain indirect. With continuous increase of the
strain, the bandgap decreases. As can be found, the CBM and
VBM remain at Γ and between Γ-X, respectively.
Under the uniaxial tensile strain along the y-direction
(armchair) keeping the VBM unchanged, while the energy
of the CBM at Γ , decreases rapidly without any indirect
to direct shift in the bandgap. while, the armchair com-
pressive uniaxial strain leads to indirect-direct transition
at 𝜀 = −10y% strain. As the uniaxial compressive strain is
taken along y direction, the CBM always remains at the Γ
point with experiencing downward shift. As more compres-
sion was applied, the energy of a sub-VB (labelled B) raises
rapidly and At 𝜀 = −10y% , the energy of the sub-VB plays
the role of the VBM and results in the direct bandgap at Γ.
By analyzing the PDOS under armchair strain (see Fig. 7),
we found that the role of py orbital gradually increases for
both Ga and S atoms. In fact at 𝜀 = −10y% contribution of
S py in VBM becomes dominant, while small contribution
Ga py appears in VBM. Therefore, the band gap transition
occurs at Γ point caused by the increasing contribution of
py orbital mainly.
Investigating isotropic nature of uniaxial strain, we stud-
ied the mechanical response to strain. The strain in the x or
y-direction and the transverse strain in the y or x-direction
are shown in Fig. 8. For the GaS monolayer Poisson’s ratio,
𝜈 = −d𝜖transverse ∕d𝜖axial , that is ratio of transverse strain to

→
compressive
→ tensile
-10x% -8x% -6x% -4x% -2x% 0% +2x% +4x% +6x% +8x% +10x%
3.5
3
2.5
2
1.5
1
E-Ef (eV)

0.5
(a) 0
-0.5
-1
-1.5 A
-2
-2.5
-3
-3.5
Y Γ XY Γ XY Γ XY Γ XY Γ X Y Γ X Y Γ XY Γ XY Γ XY Γ XY Γ X

-10y% -8y% -6y% -4y% -2y% 0% +2y% +4y% +6y% +8y% +10y%
3.5
3
2.5
2
1.5
1
E-Ef (eV)

(b)
0.5
0
-0.5
-1
-1.5 B
-2
-2.5
-3
-3.5
Y Γ XY Γ XY Γ XY Γ XY Γ X Y Γ X Y Γ XY Γ XY Γ XY Γ XY Γ X

Fig. 6  Band structure calculated under tensile and compressive strain along a zigzag and b armchair directions. The variation of states A, B and
C with strain are marked out by dashed lines

13
 123   Page 6 of 9 M. Mosaferi et al.

Fig. 7  PDOS on GaS monolayer under uniaxial compressive strain along y (armchair) direction. The panels a and b refer to Ga and S atoms,
respectively

13
Band structure engineering in gallium sulfide nanostructures Page 7 of 9  123

Fig. 8  a Applied axial strains

in the zigzag and armchair
direction, respectively. b
Evolution of strain energy of
GaS monolayer under uniaxial
strain along the x (black) and y
(dashed red) directions

axial strain are calculated. The obtained results are 0.23 and
0.24 under zigzag and armchair uniaxial strain, respectively,
that indicate a good agreement with [40]. These two close
value of Poisson’s ratio indicate the isotropic nature of the
mechanical response to strain in GaS monolayer, in contrast
to Hydrogenated Borophene and phosphorene, which has
anisotropic nature of mechanical response with 0.24 and 0.7
values for Poisson’s ratio in zigzag and armchair direction
[41, 42].
In Fig. 8, we plotted strain energy for two directions (zig-
zag and armchair). The strain energy in zigzag and armchair
directions in the range of 𝜀 = −10% to 𝜀 = 10% are almost
the same, confirms the isotropic nature of mechanical prop-
erties again.

3.3 Nanoribbon

We have also investigated the electronic properties of bare

and hydrogenated zigzag/armchair GaS nanoribbons (NR)
to find indirect-direct bandgap shift. We used H atoms to
passivate the effect of dangling bonds on the Fermi surface.
In addition, it is intuitive that it is reasonable to increase the
stability of structures via passivation. Each Sulfur and Gal-
Fig. 9  Top and side views of the bare-edge a Zigzag GaS nanoribbon
lium are passivated by one Hydrogen. The stability of zig- with Nz = 8 and b Armchair GaS nanoribbon with Na = 6 . The width
zag nanoribbon increased after passivation based on bind- Na and Nz of ANR and ZNR are depicted by black dashed line. The
ing energy calculation. We calculated the binding energy by blue and yellow spheres represent Ga and S atoms, respectively
using the following equation:
ET − Ebare − nEx
EBinding energy = (2) nanoribbon, we tried to modify it and transit it to semicon-
n
ductor for engineering the bandgap and find the direct one
in which ET  , Ebare , EX  , and n indicate the total energy of (Fig. 9).
system, total energy of unpassivated system, energy of pas- First, we examine the zigzag GaS nanoribbons with a
sivated atom, and the number of passivated atom, respec- width ranging from Nz = 4 to Nz = 10 . The results indi-
tively. Moreover, owing to the metallic nature of zigzag cated that the zigzag structure are metallic and their metal-
lic behavior is independent of ribbon width. All of the

13
 123   Page 8 of 9
(a) (b)
4Z-H 10A-H
3.5
3
2.5
2 ence indirect-direct bandgap transition. We did not observe
1.5
1 biaxial strain in the range of 𝜀 = −10% to 10% ). Under uni-
E-Ef (eV)
0.5
0
-0.5
-1
-1.5
-2
-2.5
-3
-3.5
Γ X Y
Fig. 10  a Calculated band structure of H-saturated 10-ANR (Left)
and the relaxed H-saturated structure of 10-ANR (Right). b Cal-
culated band structure of H-saturated 4-ZNR (Left) and the relaxed
H-saturated structure of 4-ZNR (Right). The blue, yellow and red
spheres represent Ga, S and H atoms. The Fermi level is aligned at
zero
nanoribbons retain metallic when the zigzag nanoribbons
edge with hydrogen were saturated, except 4-ZNR that
become semiconductor with a small indirect bandgap of 0.16
eV and direct bandgap of 0.15 eV (See Fig. 10a).
In addition, we calculated the band structure of the bare-
edge armchair GaS nanoribbons with a width ranging from
Na = 4 to Na = 10 . We found that all armchair nanoribbons
have indirect bandgap with Eg values of approximately
1.47 eV, independent of the width, which is smaller than
the monolayer bandgap (2.45 eV). To change the bandgap
characteristic, the both edges are passivated with hydrogen
atoms (each edge Ga and S atoms are terminated by one
H atom). Figure 10b depicts the band structure for pas-
sivated 10-ANR. The whole band structure calculations
reveal that the ANR remain semiconductor after hydrogen
saturation and keep semiconducting independent with the
ribbon width. After passivation, the bandgap experiences
a big jump to ∼ 2.48 eV for all ANRs. As the width of the
nanoribbons increase, the bandgap decrease, slowly. At
the same time, the band at Γ point moves downward (not
shown here) and becomes CBM in 10-ANR. Consequently,
the band structure undergoes an indirect to direct transition
in the passivated 10-ANR. In addition, the energy bands
around the Fermi level are rather flat for all the investigated
nanoribbons which suggests a large effective mass resulting
an impact on transport properties.
13
M. Mosaferi et al.
4 Conclusion
In summary, the first-principles DFT calculations reveal
under which circumstances, GaS nano-structures experi-
any indirect to direct transition for the GaS monolayer under
axial compressive strain along y (armchair) direction, the
upward shift of sub-VBM is more than VBM and become
VBM at Γ point, leading to crossover from indirect to direct
bandgap at 𝜀 = −10% due to py orbital movement toward the
Fermi level in the both Ga and S atoms. The Poisson’s ratio
along armchair and zigzag directions has isotropic nature,
so the GaS bandgap can be tailored with uniaxial 𝜀 = −10%
strain without concern to mechanical anisotropy in contrast
to phosphorene that posses anisotropic nature of mechanical
properties. For nanoribbon structures, we find that both bare
and hydrogen saturated ANRs are semiconductor, while the
ZNRs are metallic except hydrogen saturated 4-ZNR which
exhibits an indirect bandgap of 0.16 eV and the direct band-
gap of 0.15 eV. The bandgaps of H-saturated ANRs increase
in comparison to bare-edge, while the bandgap do not vary
significantly with ribbon width. The indirect to direct band-
gap transition observed in 10-ANR as the armchair ribbon
edges are saturated with hydrogen atoms.
Acknowledgements  We would like to acknowledge the Isfahan Uni-
versity of Technology. The authors gratefully acknowledge the Sheikh
Bahaei National High Performance Computing Center (SBNHPCC)
for providing computing facilities and time. SBNHPCC is supported
by scientific and technological department of presidential office and
Isfahan University of Technology (IUT).
References
1. A. Gupta, T. Sakthivel, S. Seal, Recent development in 2d materi-
als beyond graphene. Prog. Mater. Sci. 73, 44 (2015)
2. J.H. Rosas, R.R. Gutiérrez, A. Escobedo-Morales, E.C. Anota,
First principles calculations of the electronic and chemical prop-
erties of graphene, graphane, and graphene oxide. J. Mol. Model.
17(5), 1133 (2011)
3. L. Song, L. Ci, H. Lu, P.B. Sorokin, C. Jin, J. Ni, A.G. Kvashnin,
D.G. Kvashnin, J. Lou, B.I. Yakobson et al., Large scale growth
and characterization of atomic hexagonal boron nitride layers.
Nano Lett. 10(8), 3209 (2010)
4. P. Vogt, P. De Padova, C. Quaresima, J. Avila, E. Frantzeskakis,
M.C. Asensio, A. Resta, B. Ealet, G. Le Lay, Silicene: compelling
experimental evidence for graphenelike two-dimensional silicon.
Phys. Rev. Lett. 108(15), 155501 (2012)
5. C.H. Chen, W.W. Li, Y.M. Chang, C.Y. Lin, S.H. Yang, Y. Xu,
Y.F. Lin, Negative-differential-resistance devices achieved by
band-structure engineering in silicene under periodic potentials.
Phys. Rev. Appl. 10(4), 044047 (2018)
6. F.F. Zhu, W.J. Chen, Y. Xu, C.L. Gao, D.D. Guan, C.H. Liu, D.
Qian, S.C. Zhang, J.F. Jia, Epitaxial growth of two-dimensional
stanene. Nat. Mater. 14(10), 1020 (2015)
Band structure engineering in gallium sulfide nanostructures Page 9 of 9  123
7. L. Li, Y. Yu, G.J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X.H. Chen,
Y. Zhang, Black phosphorus field-effect transistors. Nat. Nano-
technol. 9(5), 372 (2014)
8. I. Pletikosić, F. von Rohr, P. Pervan, P. Das, I. Vobornik, R.J.
Cava, T. Valla, Band structure of the iv–vi black phosphorus
analog and thermoelectric snse. Phys. Rev. Lett. 120(15), 156403
(2018)
9. G.R. Bhimanapati, Z. Lin, V. Meunier, Y. Jung, J. Cha, S. Das, D.
Xiao, Y. Son, M.S. Strano, V.R. Cooper et al., Recent advances
in two-dimensional materials beyond graphene. ACS Nano 9(12),
11509 (2015)
10. Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, M.S.
Strano, Electronics and optoelectronics of two-dimensional tran-
sition metal dichalcogenides. Nat. Nanotechnol. 7(11), 699 (2012)
11. D. Lagarde, L. Bouet, X. Marie, C. Zhu, B. Liu, T. Amand, P. Tan,
B. Urbaszek, Carrier and polarization dynamics in monolayer mos
2. Phys. Rev. Lett. 112(4), 047401 (2014)
12. C. Wang, B. Lian, X. Guo, J. Mao, Z. Zhang, D. Zhang, B.L.
Gu, Y. Xu, W. Duan, Type-ii ising superconductivity in two-
dimensional materials with spin-orbit coupling. Phys. Rev. Lett.
123(12), 126402 (2019)
13. Y. An, Y. Hou, S. Gong, R. Wu, C. Zhao, T. Wang, Z. Jiao, H.
Wang, W. Liu, Evaluating the exfoliation of two-dimensional
materials with a green’s function surface model. Phys. Rev. B
101(7), 075416 (2020)
14. B. Radisavljevic, A. Radenovic, J. Brivio, jV Giacometti, A. Kis,
Single-layer mos 2 transistors. Nat. Nanotechnol. 6(3), 147 (2011)
15. D.J. Late, B. Liu, H.R. Matte, C. Rao, V.P. Dravid, Rapid charac-
terization of ultrathin layers of chalcogenides on sio2/si substrates.
Adv. Funct. Mater. 22(9), 1894 (2012)
16. T. Aono, K. Kase, A. Kinoshita, Near-blue photoluminescence of
zn-doped gas single crystals. J. Appl. Phys. 74(4), 2818 (1993)
17. G. Shen, D. Chen, P.C. Chen, C. Zhou, Vapor- solid growth of
one-dimensional layer-structured gallium sulfide nanostructures.
Acs Nano 3(5), 1115 (2009)
18. P. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen,
J.C. Idrobo, Y. Miyamoto, D.B. Geohegan et al., Highly respon-
sive ultrathin gas nanosheet photodetectors on rigid and flexible
substrates. Nano Lett. 13(4), 1649 (2013)
19. Z. Lu, G.P. Neupane, G. Jia, H. Zhao, D. Qi, Y. Du, Y. Lu, Z. Yin,
2d Materials based on main group element compounds: phases,
synthesis, characterization, and applications. Adv. Funct. Mater.
3, 5 (2020). https​://doi.org/10.1002/adfm.20200​112
20. D.J. Late, B. Liu, J. Luo, A. Yan, H.R. Matte, M. Grayson, C. Rao,
V.P. Dravid, Gas and gase ultrathin layer transistors. Adv. Mater.
24(26), 3549 (2012)
21. W. Li, J. Li, Piezoelectricity in two-dimensional group-iii mono-
chalcogenides. Nano Res. 8(12), 3796 (2015)
22. M. Topsakal, S. Cahangirov, S. Ciraci, The response of mechani-
cal and electronic properties of graphane to the elastic strain.
Appl. Phys. Lett. 96(9), 091912 (2010)
23. S.M. Choi, S.H. Jhi, Y.W. Son, Effects of strain on electronic
properties of graphene. Phys. Rev. B 81(8), 081407 (2010)
24. H. Peelaers, C.G. Van de Walle, Effects of strain on band struc-
ture and effective masses in mos 2. Phys. Rev. B 86(24), 241401
(2012)
25. E. Scalise, M. Houssa, G. Pourtois, V. Afanasev, A. Stesmans,
Strain-induced semiconductor to metal transition in the two-
dimensional honeycomb structure of mos 2. Nano Res. 5(1), 43
(2012)
26. M. Ghorbani-Asl, S. Borini, A. Kuc, T. Heine, Strain-dependent
modulation of conductivity in single-layer transition-metal dichal-
cogenides. Phys. Rev. B 87(23), 235434 (2013)
27. Y. Sun, D. Wang, Z. Shuai, Indirect-to-direct band gap crossover
in few-layer transition metal dichalcogenides: a theoretical predic-
tion. J. Phys. Chem. C 120(38), 21866 (2016)
28. Y. Wang, C. Cong, W. Yang, J. Shang, N. Peimyoo, Y. Chen, J.
Kang, J. Wang, W. Huang, T. Yu, Strain-induced direct-indirect
bandgap transition and phonon modulation in monolayer ws2.
Nano Res. 8(8), 2562 (2015)
29. Z.H. Ni, T. Yu, Y.H. Lu, Y.Y. Wang, Y.P. Feng, Z.X. Shen, Uni-
axial strain on graphene: Raman spectroscopy study and band-gap
opening. ACS Nano 2(11), 2301 (2008)
30. B. Huang, J. Yu, S.H. Wei, Strain control of magnetism in gra-
phene decorated by transition-metal atoms. Phys. Rev. B 84(7),
075415 (2011)
31. R. Longuinhos, J. Ribeiro-Soares, Monitoring the applied strain
in monolayer gallium selenide through vibrational spectroscopies:
a first-principles investigation. Phys. Rev. Appl. 11(2), 024012
(2019)
32. H. Shi, H. Pan, Y.W. Zhang, B.I. Yakobson, Quasiparticle band
structures and optical properties of strained monolayer mos 2 and
ws 2. Phys. Rev. B 87(15), 155304 (2013)
33. P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B
50(24), 17953 (1994)
34. J.P. Perdew, J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett.
77, 3865 (1996)
35. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavaz-
zoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo et al.,
Quantum espresso: a modular and open-source software project
for quantum simulations of materials. J. Phys. 21(39), 395502
(2009)
36. A.O. de-la Roza, E.R. Johnson, V. Luaa, Critic2: a program for
real-space analysis of quantum chemical interactions in solids.
Comput. Phys. Commun. 185(3), 1007 (2014)
37. X.H. Peng, S. Ganti, A. Alizadeh, P. Sharma, S. Kumar, S. Nayak,
Strain-engineered photoluminescence of silicon nanoclusters.
Phys. Rev. B 74(3), 035339 (2006)
38. V. Zolyomi, N. Drummond, V. Fal’Ko, Band structure and optical
transitions in atomic layers of hexagonal gallium chalcogenides.
Phys. Rev. B 87(19), 195403 (2013)
39. G. Henkelman, A. Arnaldsson, H. Jónsson, A fast and robust algo-
rithm for bader decomposition of charge density. Comput. Mater.
Sci. 36(3), 354 (2006)
40. M. Yagmurcukardes, R. Senger, F. Peeters, H. Sahin, Mechani-
cal properties of monolayer gas and gase crystals. Phys. Rev. B
94(24), 245407 (2016)
41. Y. An, Y. Hou, H. Wang, J. Li, R. Wu, T. Wang, H. Da, J. Jiao,
Unveiling the electric-current-limiting and photodetection effect
in two-dimensional hydrogenated borophene. Phys. Rev. Appl.
11(6), 064031 (2019)
42. X. Peng, Q. Wei, A. Copple, Strain-engineered direct-indirect
band gap transition and its mechanism in two-dimensional phos-
phorene. Phys. Rev. B 90(8), 085402 (2014)
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