Vacuum 180 (2020) 109562

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Vacuum
journal homepage: http://www.elsevier.com/locate/vacuum

Electronic and optical characteristics of GaS/g-C3N4 van der Waals

heterostructures: Effects of biaxial strain and vertical electric field
Kaifei Bai a, 1, Zhen Cui a, *, 1, Enling Li a, Yingchun Ding b, Jiangshan Zheng a, Chang Liu a,
Yanpeng Zheng a
a
School of Science, Xi’an University of Technology, Xi’an, 710048, PR China
b
College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu, 610225, PR China

A R T I C L E I N F O A B S T R A C T

Keywords: The electronic and optical characteristics of GaS/g-C3N4 van der Waals (vdWs) heterostructures were studied
GaS using density functional theory based on first-principles. The GaS/g-C3N4 vdWs heterostructures with different
g-C3N4 structural configurations were compared with their formation energies, and their stability was proved by
van der Waals heterostructures
computational molecular dynamics. The stable GaS/g-C3N4 vdWs heterostructures has an indirect band gap
Biaxial strain
semiconductor with a type-I band alignment. Bader charge research demonstrates that GaS is the electron
Vertical electric fields
acceptor and g-C3N4 is the electron-donor. The effects of biaxial strain and vertical electric field on electronic and
optical properties were analyzed. Both biaxial strain and vertical electric fields can adjust values of band offset
and band gaps. Interestingly, when biaxial strain and vertical electric fields are applied, GaS/g-C3N4 vdWs
heterostructures has mutual transformation from type-I to type-II band alignment. The type-II band alignment is
a feasible scheme in the study of photocatalysis, photocell and photovoltaic. Moreover, the GaS/g-C3N4 vdWs
heterostructure with biaxial strain has a strong absorption peak in the visible light region, which is conducive to
the photocatalysis of visible light. The results show that the GaS/g-C3N4 vdWs heterostructure has huge appli­
cation potential in the fields of optoelectronic devices and photocatalysis.

1. Introduction (vdWs) heterostructures [24–27] without being constrained by lattice

In recent years, with the increasing exhaustion of energy sources,
new materials are constantly being discovered, especially two-
dimensional (2D) nanomaterials have great application value in the
market. It has unique electrical, magnetic, and optical properties, as well
as the excellent performance of honeycomb structures. The 2D nano­
materials are widely used in catalysts [1], photodetectors [2], opto­
electronics [3], spin electronics [4–6], gas sensors [7,8], and transistors
[9]. In common 2D materials, such as g-GaN [10,11], graphitic carbon
nitride (g-C3N4) [12–18], MoS2 [19], blue phosphorene [20,21], GaSe
[22] and GaS [23], have been found to be very suitable for photo­
catalytic water decomposition. Nevertheless, each layer in 2D nano­
materials consists of a covalently bonded, hanging bondless lattice and
weakly binds to adjacent layers through van der Waals interaction. This
makes it possible to separate, mix, and match atomic layers with
different heights, thereby generating a wide range of van der Waals
matching and processing compatibility. In order to design an excellent
heterojunction structure, interlayer coupling was investigated. For
example, using epitaxial coating method, in the device design, GaN is
epitaxially coated with a layer of graphene. The thickness of the coating
indicates the interlayer distance. By changing the thickness of the layer,
causing the structure is changed, which facilitates the design of the
device. In addition, in the space charge region, by applying positive and
negative electric fields, the electric field itself is strengthened and
weakened [28].
As is all known, GaS is a layered material with interlayer bonding
vdWs force, which is convenient for researchers to make 2D nanosheets.
In recent years, there have been many methods for preparing 2D GaS
nanosheets. Such as chemical vapor deposition (CVD) [29], the pulsed
laser deposition [30], and mechanical exfoliation [31]. Among them,
the layered compound of gallium sulfide was grown using Br2 as the
carrier and CVD method. In the temperature range of 15 K–300 K, the

* Corresponding author.
E-mail address: zcui@xaut.edu.cn (Z. Cui).
1
These authors contributed equally to this study.

https://doi.org/10.1016/j.vacuum.2020.109562
Received 11 May 2020; Received in revised form 11 June 2020; Accepted 12 June 2020
Available online 1 July 2020
0042-207X/© 2020 Elsevier Ltd. All rights reserved.
K. Bai et al.
Fig. 1. The crystal structures and band structures of GaS (a, b) and g-C3N4 (c,
d). Green spheres represent Ga atoms, yellow spheres represent S atoms, gray
spheres represent C atoms, and blue spheres represent N atoms. The Fermi level
is set to zero. (For interpretation of the references to colour in this figure
legend, the reader is referred to the Web version of this article.)
temperature-dependent optical properties of transitions between gas
bands were characterized by optical absorption and piezoelectric
reflection (PzR) measurements. By comparing the absorption spectrum
and PzR spectrum at low temperature, it is confirmed that the layered
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Vacuum 180 (2020) 109562
solid of gallium sulfide is an indirect semiconductor [32]. The crystal
structure of GaS is hexagonal with the space group P63/mmc. Due to the
excellent structure, many researchers have begun to study the various
characteristics of GaS. For instance, Jappor et al. [33] revealed that the
phonon curve was used to verify the dynamic stability of the GaS system.
The results show that all frequencies are positive, which is expected to
be used in nano devices. In order to solve the problem of photo-carrier
recombination of GaS single-layer materials and affect photocatalytic
water decomposition, various vdWs heterostructures with a single layer
with similar lattices and different bands have been constructed. Wei
et al. [34] confirmed that electrons and holes can be distributed in the
opposite part of the Gas/GaSe heterostructure, forming a type-II band
arrangement, which makes the exciton physically separated, which is
very ideal in applications such as solar energy conversion and photo­
catalytic water split. Zhu et al. [35] found that the lattice mismatch of
the thin film will cause strong strain, and it is important to emphasize
the effect of strain on the formation of three-dimensional topological
insulators, and reduce the photo-generated electron-hole recombination
rate.
The g-C3N4 is considered to have a proper band gap, thermal stability
and visible light response, which has attracted great attention from re­
searchers [36,37]. A large number of experimental studies have been
carried out on its two-dimensional g-C3N4 nanosheets. The g-C3N4 was
obtained by thermally polymerizing nitrogen-rich precursors (such as
thiourea, urea, melamine, etc.) [38–40]. In particular, K-doped and
Na-doped g-C3N4 were synthesized by thermal polymerization. We
found that the K-intercalation g-C3N4 sample has enhanced visible light
absorption, high carrier separation efficiency, and strong oxidation
ability. The introduction of K atoms between layers provides a way to
adjust the photocatalytic activity, which provides a way to optimize the
design of the layer photocatalyst Provide new solutions [41]. In recent
years, the research on the dynamic stability of single-layer g-C3N4 has
received great attention from many researchers. Previously, Akple et al.
[42] revealed that molecular dynamics verified the stability of the
Table 1
The interlayer distance and formation energy of GaS/g-C3N4 vdWs
heterostructures.
d (Å) 2.0 2.50 3.0 3.50 4.0
Eform (meV) 68.21 69.63 70.32 70.59 70.36
Fig. 2. (a) The top view and side view of GaS/g-
C3N4 vdWs heterostructures. Green spheres repre­
sent Ga atoms, yellow spheres represent S atoms,
gray spheres represent C atoms, and blue spheres
represent N atoms. (b) Band structures of pristine
GaS/g-C3N4 vdWs heterostructures. Among them,
the blue line represents GaS, and the gray line rep­
resents g-C3N4. The Fermi level is set to zero. (For
interpretation of the references to colour in this
figure legend, the reader is referred to the Web
version of this article.)
K. Bai et al. Vacuum 180 (2020) 109562

Fig. 3. The most stable configurations of GaS/g-C3N4 vdWs heterostructures at 300 K after 10 ps.

Fig. 4. (a) The electrostatic potentials of GaS/g-C3N4 vdWs heterostructures under the different biaxial strain. (b) The charge density difference of pristine GaS/g-
C3N4 vdWs heterostructures. The iso-surface value is 0.01 e⋅Å 3, the red and cyan regions indicate the aggregation and depletion of electrons. (For interpretation of
the references to colour in this figure legend, the reader is referred to the Web version of this article.)

Table 2
The charge transfer of GaS/g-C3N4 vdWs heterostructures under the different biaxial strain field.
Biaxial Strain (%) 8 6 4 2 0 2 4 6 8

Charge transfer (|e|) 0.454 0.428 0.410 0.384 0.366 0.363 0.346 0.337 0.330

Table 3
The charge transfer of GaS/g-C3N4 vdWs heterostructures under the different vertical electric field.
Vertical electric field (V/Å) 0.4 0.3 0.2 0.1 0 0.1 0.2 0.3 0.4

Charge transfer (|e|) 0.375 0.373 0.371 0.368 0.366 0.364 0.362 0.359 0.357

3
K. Bai et al.
Fig. 5. The charge density difference of GaS/g-C3N4 vdWs heterostructures under the different vertical electric fields. The iso-surface value is 0.01 e⋅Å 3, the red and
cyan regions indicate the aggregation and depletion of electrons. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web
version of this article.)
Fig. 6. (a) Schematic model of GaS/g-C3N4 vdWs heterostructures under baxial
strain field. The green outward arrow indicates tensile strain and the red inward
arrow indicates compressive strain. (b) Relationship between band gap change
and biaxial strain field of GaS/g-C3N4 vdWs heterostructures. (For interpreta­
tion of the references to colour in this figure legend, the reader is referred to the
Web version of this article.)
g-C3N4 monolayer. In order to avoid the low hydrogen production effi­
ciency of the g-C3N4 monolayer under visible light, the prepared
g-C3N4/WS2 heterojunction samples improved the hydrogen production
rate. Shi et al. [43] found that the 2.0 wt% equilibrium point from dy­
namic mechanical analysis is due to the combination of temperature and
4
Vacuum 180 (2020) 109562
agglomeration, which improves thermal stability and contributes to the
potential research of single-layer g-C3N4 nanocomposites. However, the
g-C3N4 photocatalyst of single-layer materials faces the problem of rapid
recombination of light-induced electron-hole pairs. The research on
g–C3N4–based photocatalysts with high quantum efficiency has become
a new research hotspot [44]. For instance, Liu et al. [45] reported that
the effective separation of holes and electrons in space facilitates their
participation in catalytic reactions on different surfaces, which
improved the photocatalytic activity of the g-C3N4/SnS2 heterojunction.
Wang et al. [46] indicated that the migration of photogenerated elec­
trons in g-C3N4/MoS2 nanocomposites is mainly due to the strong
driving force provided by the type-II band arrangement. Liu et al. [47]
revealed that the internal electric field promotes the separation of
electron-hole pairs and the recombination of constrained carriers in the
g-C3N4/CdS interface. Given that the various optoelectronic properties
of GaSe and GaS are similar. Here, we designed the GaS/g-C3N4 vdWs
heterojunction and studied its electronic and optical properties.
In present work, density functional theory (DFT) is in support of the
calculations. Obtaining the most stable and reasonable structure is a
priority. Then, based on the optimal configuration, we studied the
electronic and optical properties of the GaS/g-C3N4 vdWs hetero­
structures. At the same time, the effects of different biaxial strain and
vertical electric fields are the focus of our work.
2. Calculation methods
The electronic and optical absorption behaviors of GaS/g-C3N4 vdWs
heterostructures were investigated by employing density functional
theory based on first-principles calculations using the Vienna Ab Initio
Simulation Package (VASP) [48]. Generalized Gradient Approximation
was used to describe exchange-related interactions in the form of
Perdew-Burke-Ernzerhof function [49]. The cutoff energy for the
plane-wave basis set is 550 eV. The weak dispersion forces were
considered by employing the DFT-D3 method of Grimme [50]. The
Brillouin zone was described by a set of k-points in 9 � 9 � 1 grid using
the Monkhorst-Pack [51] k-point grids. To avoid the interaction be­
tween the periodic images, and the vacuum space was set to 15 Å. All the
structures were relaxed until the Hellmann–Feynman force on each
atom was less than 0.01 eV Å 1 and the total energy changes were below
10 5 eV. The optical properties were obtained from the frequency
dependent dielectric response theory including local field effects in the
K. Bai et al. Vacuum 180 (2020) 109562

Fig. 7. The band structures of GaS/g-C3N4 vdWs heterostructures under the different strain field. Among them, the blue line represents GaS, and the gray line
represents g-C3N4. The Fermi level is set to zero. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of
this article.)

random-phase-approximation (RPA) [52].

3. Results and discussion

Fig. 8. (a) Schematic model of GaS/g-C3N4 vdWs heterostructures under ver­
tical electric field. (b) Relationship between band gap change and vertical
electric field of GaS/g-C3N4 vdWs heterostructures.
The crystal structure and band structure of GaS and g-C3N4 are
described in Fig. 1(a–d). The lattice constants of GaS and g-C3N4 single-
layers are 3.626 Å and 7.130 Å, respectively. The band gaps of GaS and
g-C3N4 are 2.44 eV and 1.30 eV, which are all indirect bandgap semi­
conductors. The results are accord with the previous research [53,54].
The band gaps of GaS and g-C3N4 in GGA-PBE are lower than HSE06
results [33,55]. Although GGA-PBE do not offer the band gap correctly,
which are sufficiently to predict the correct trend in transformation of
the materials gap. Furthermore, we selected to alter the lattice constant
of GaS and fix the lattice constants of g-C3N4 for building the hetero­
structures. Then continue to explore the photoelectron characteristics of
applying different biaxial strains and vertical electric fields to the
heterojunction.
Next, we now construct GaS/g-C3N4 vdWs heterostructures by
vertically placing GaS on top of g-C3N4 layer, as depicted in Fig. 2(a). To
minimize the lattice mismatch in the lattice parameters between the GaS
and g-C3N4 monolayers, we use a super-cell model that contains a (2 �
2) GaS cell and (1 � 1) g-C3N4. The lattice constants of GaS, g-C3N4
supercells are 7.252 Å and 7.130 Å, respectively. The lattice mismatch of
GaS/g-C3N4 vdWs heterostructures is 1.68 %, which are very small. In
order to verify the stability of the heterostructure, we investigated the
formation energy as shown in Table 1. The formation energy (Eform) is
calculated as follow [56,57]:
Eform ¼ EGaS=g EGaS Eg (1)
C3 N4 C3 N4

5
K. Bai et al.
Fig. 9. The band structures of GaS/g-C3N4 vdWs heterostructures under the different vertical electric field. Among them, the blue line represents GaS, and the gray
line represents g-C3N4. The Fermi level is set to zero. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of
this article.)
WhereEGaS=g C3 N4 ; EGaS , andEg C3 N4 refer to the total energy of the het­
erostructure, isolated GaS and g-C3N4 single layers, respectively. In
Table 1, the formation energies of the interlayer spacing structures of
2.0 Å, 2.5 Å, 3.0 Å, 3.5 Å, and 4.0 Å were investigated, respectively. We
find that when the equilibrium layer spacing (d) is 3.50 Å and the Eform
of the heterojunction reaches is largest with a maximum of 70.59 meV.
The optimized d is 3.526 Å. The d of GaS/g-C3N4 vdWs heterostructures
is almost close to the GaSe/g-C3N4 vdWs heterostructures (d ¼ 3.52 Å)
[55]. Obviously, this d is similar to other typical vdWs heterostructures,
such as graphene/GaS [58], GaN/BlueP [59], TMDs/GaN [60], ZnO/­
MoSSe [61], and so on, indicating that the GaS/g-C3N4 vdWs hetero­
structures is formed by the vdWs force. It is revealed that the GaS and
g-C3N4 monlayers can form a stable heterostructures. The band structure
of pristine GaS/g-C3N4 vdWs heterostructures is depicted in Fig. 2(b).
The band gap of GaS/g-C3N4 vdWs heterostructure is 1.29 eV, which
indirect bandgap semiconductors. The contributions of CBM and VBM
for GaS/g-C3N4 vdWs heterostructures come from g-C3N4 monolayer. In
other words, the GaS/g-C3N4 vdWs heterostructures form the type-I
band alignment. Furthermore, the stability of the heterostructure was
also proved by calculational molecular dynamics. Meanwhile, we con­
structed a supercell model of GaS (6 � 6) and g-C3N4 (3 � 3) as the
research object. The most stable heterostructure at 300 K is depicted in
Fig. 3. It can be seen that only the g-C3N4 heterogeneity in the
GaS/g-C3N4 vdWs heterostructure is slightly changed at 300 K after 10
ps, indicating that the GaS/g-C3N4 vdWs heterostructures has good
thermal stability.
Fig. 4(a) depicted the electrostatic potentials of GaS/g-C3N4 vdWs
heterostructures under the different biaxial strain. The redistribution of
charge on the pristine GaS/g-C3N4 vdWs heterostructures results in a
6
Vacuum 180 (2020) 109562
potential drop of 4.51 eV, while means that electrons can easily shift
from the g-C3N4 sheet to GaS sheet. As a result, a strong internal electric
field can be formed at the interface of the GaS/g-C3N4 vdWs hetero­
structures. Then, a strong built-in electric field may have a positive effect
on photo-generated carrier separation. We also investigated the elec­
trostatic potential of GaS/g-C3N4 vdWs heterostructures under different
biaxial strains. Under tensile strain, the distance between the hetero­
structures increases, causing the electrostatic potential of g-C3N4 and
GaS to move upward. Under compressive strain, the distance between
the heterostructures decreases, causing the electrostatic potential of g-
C3N4 and GaS to move downward. Thus, the barrier height between the
interfaces decreases correspondingly. And the charge transfer between
the plane average interfaces perpendicular to the interface direction is
from the g-C3N4 layer to the GaS layer. Furthermore, we consider work
functions from the both sides of the heterostructure structure by using
electrostatic potential. The work function is defined as the difference
between the vacuum level and Fermi level (W ¼ EVac–EF) [62]. In the
pristine GaS/g-C3N4 vdWs heterostructure, due to the different materials
on both sides, the work functions of the different surfaces are different.
The work function on the g-C3N4 side is 4.82 eV and the work function
on the GaS side is 4.64 eV. Therefore, work function is of great signifi­
cance to the design of field emission devices.
The charge density differential can further analyze the charge
transfer between the g-C3N4 and GaS layers. Fig. 4(b) depicted the
charge density difference of pristine GaS/g-C3N4 vdW heterostructures.
Bader charge research [63–65] demonstrates that 0.366 |e| are trans­
ferred from the g-C3N4 to the GaS layer. This means that GaS is the
electron acceptor and g-C3N4 is the electron-donor. When biaxial strain
and vertical electric field are applied, the charge distribution will
K. Bai et al.
Fig. 10. Schematic diagrams for (a) migration of photogenerated carriers, (b) using GaS/g-C3N4 vdWs heterostructures as both photocathode and photoanode, and
(c) as a photovoltaic cell.
produce different effects on properties of 2D materials. As shown in
Table 2, the charge transfer decreases with increasing tensile strain. The
transfer from g-C3N4 to GaS is approximately 0.363 |e| (2 %), 0.346 |e|
(4 %), 0.337 |e| (6 %), 0.330 |e| (8 %). However, the charge transfer
increases with increasing compressive strain. The transfer from g-C3N4
to GaS is approximately 0.384 |e| ( 2 %), 0.410 |e| ( 4 %), 0.428 |e|
( 6 %), 0.454 |e| ( 8 %). The above results show that the compressive
strain increases ( 2 % to 8 %), the distance between the hetero­
junctions decreases and the force between the two materials increases,
resulting in increased charge transfer. As shown in Table 3, the charge
transfer has been decreasing with the increase of the vertical electric
field. The transfer from g-C3N4 to GaS is about 0.375 |e| ( 0.4 V/Å),
0.373 |e| ( 0.3 V/Å), 0.371 |e| ( 0.2 V/Å), 0.368 |e| ( 0.1 V/Å), 0.364
|e| (0.1 V/Å), 0.362 |e| (0.2 V/Å), 0.359 |e| (0.3 V/Å), 0.357 |e| (0.4
V/Å). The above results indicate that charge transfer occurs under ten­
sile strain and compressive strain of the GaS/g-C3N4 vdWs hetero­
structure. The main reason for charge transfer is that a built-in electric
field is generated at the GaS/g-C3N4 vdWs heterostructure interface,
which is beneficial to reducing the recombination rate of
photo-generated carriers. However, after a vertical electric field is
applied, charge transfer also occurs, and charge density Differential as
shown in Fig. 5. It can be clearly seen from the charge density distri­
bution in Fig. 5 and the data in Table 3 that the change in charge transfer
from 0.4 to 0.4 V/Å is small, and the distributed charge at the interface
is not obvious. Thus, the GaS/g-C3N4 vdWs heterostructure has a weak
ability to generate a built-in electric field.
Next, we will explore the effects of biaxial strain and vertical electric
field on the electronic performance of GaS/g-C3N4 vdWs hetero­
structures. In the one hand, we now consider the case of applying biaxial
strain field [66–68] to a GaS/g-C3N4 vdWs heterostructures. The sche­
matic model of the biaxial strain field is shown in Fig. 6(a). The green
7
Vacuum 180 (2020) 109562
outward arrow indicates tensile strain and the red inward arrow in­
dicates compressive strain. Fig. 6(b) depicted the change in the band gap
of GaS/g-C3N4 vdWs heterostructures under different strain field in­
tensities. When tensile strain is applied, the band gap increases from
1.29 eV to 1.63 eV, and then drops to 0.96 eV. In contrast, as the
compressive strain increases, the band gap decreases from 1.29 eV to 0
eV. The physical mechanism of the narrowed band gap is related to the
position of VBM and CBM of GaS/g-C3N4 vdWs heterostructures under
compressive strain. In addition, it is clear that the band gap change of
compressive strain of GaS/g-C3N4 vdWs heterostructures is more sen­
sitive than the change of tensile strain. As the compressive strain in­
creases, the VBM upshifts towards the Fermi level, so the band gap of
GaS/g-C3N4 vdWs heterostructures becomes narrower. More interest­
ingly, GaS/g-C3N4 vdWs heterostructures, the compressive strain and
tensile strain will gradually change from semiconductor to metal. In
addition, it is also seen that as the biaxial strain field decreases, we found
that at 3 %, the GaS/g-C3N4 vdW heterostructures changed from a
type-I to a type-II band alignment. The type-II band alignment is
conducive to the design of photocatalytic water splitting.
Fig. 7 shows the electronic band structure of GaS/g-C3N4 vdWs
heterostructures under compressive and tensile strains. When a tensile
strain is applied, the GaS/g-C3N4 vdWs heterostructures with type-I
band alignment behaves as an indirect semiconductor with band gaps
of 1.46 eV (2 %), 1.63 eV (4 %), 1.30 eV (6 %), and 0.96 eV (8 %),
respectively. Among them, the VBM and CBM of the GaS/g-C3N4 vdWs
heterostructures band tend to move towards the Fermi level. When a
compressive strain is applied, GaS/g-C3N4 vdWs heterostructures
exhibit metallic behavior under compressive strain ( 8 %), indicating
the transition from semiconductor to metal. Meanwhile, under
compressive strain, the band gaps of the GaS/g-C3N4 vdWs hetero­
structures are 1.11 eV ( 2 %), 0.51 eV ( 4 %), and 0.04 eV ( 6 %),
K. Bai et al.
Fig. 11. The optical absorption spectrums of GaS/g-C3N4 vdWs hetero­
structures under the biaxial strain field (a) and vertical electric field (b).
Moreover, the incident AM 1.5G solar flux is also shown.
respectively. Especially, 4 % and 6 % have indirect band gap semi­
conductors and have type-II band alignment, which is beneficial to the
effective separation of photo-generated electrons and holes. The above
results show that tensile and compressive strains can adjust the band gap
of the GaS/g-C3N4 vdWs heterostructures and transform it from a
semiconductor to a metal.
In the other hand, we consider the case of applying vertical electric
field [69,70] to GaS/g-C3N4 vdWs heterostructures. The vertical appli­
cation of the electric field in the Z direction is shown in Fig. 8(a). The red
arrow indicates the applied voltage. Fig. 8 (b) depicted the change in the
band gap of GaS/g-C3N4 vdWs heterostructures under different electric
field intensities. When a positive electric field is applied, as the positive
electric field increases, the band gap increases first and then decreases.
Meanwhile, except that 0.4 V/Å is type-II band alignment, the
GaS/g-C3N4 vdWs heterostructures is type-I band alignment. When a
negative electric field is applied, as the negative electric field increases,
the band gap gradually decreases. When the negative electric field is
continuously increasing, the band gap of the GaS/g-C3N4 vdWs hetero­
structures is likely to decrease to zero, and there is a tendency for
semiconductor to metal conversion. More interestingly, we found that at
0.05 V/Å and 0.35 V/Å, the GaS/g-C3N4 vdWs heterostructures
changed from a type-I to a type-II band alignment. The type-II band
alignment is conducive to the design of photocatalytic water splitting
[71–73].
Fig. 9 depicted the electronic band structure of GaS/g-C3N4 vdWs
heterostructures under vertical electric field. When a positive electric
field is applied, except that band gap of 1.00 eV (0.4 V/Å) is type-II band
alignment, the GaS/g-C3N4 vdWs heterostructures of the type-I band
8
Vacuum 180 (2020) 109562
alignment as an indirect semiconductor with band gaps of 1.29 eV (0.1
V/Å), 1.30 eV (0.2 V/Å), and 1.31 eV (0.3 V/Å). When a negative
electric field is applied, the GaS/g-C3N4 vdWs heterostructures of the
type-II band alignment behaves as a direct semiconductor with band
gaps of 1.23 eV ( 0.1 V/Å), 0.89 eV ( 0.2 V/Å), and 0.55 eV ( 0.3 V/
Å) and 0.21 eV ( 0.4 V/Å). Regardless of the forward and reverse
electric fields, the VBM and CBM of the GaS/g-C3N4 vdWs hetero­
structures belt have a tendency to move to the Fermi level. More
interestingly, we found that at 0.05 V/Å and 0.35 V/Å, the GaS/g-C3N4
vdWs heterostructures changed from a type-I to a type-II band align­
ment. The shift from type-I to type-II band alignment provides a prom­
ising option for photovoltaic and photocatalytic development.
Next, we will further study the use of type-II band alignment. The
migration of photogenerated carriers is shown in Fig. 10(a). The type-II
band alignment allows the photo-excited electrons and holes to be more
effectively separated, which is necessary for photocatalysis. The pho­
togenerated holes in GaS tend to the position of g-C3N4 valence band,
while the photogenerated electrons in g-C3N4 tend to the position of
conduction band of GaS. The above shows a large valence band offset
and a conduction band offset. Therefore, the GaS/g-C3N4 vdWs hetero­
structures has a type- II band alignment and can be used as a photo­
catalyst. As shown in Fig. 10(b), the type-II band alignment modulation
makes the GaS/g-C3N4 vdWs heterostructures a candidate photocathode
and photoanode material in photocatalysis. Another promising appli­
cation, Fig. 10(c) shows that the GaS/g-C3N4 vdWs heterostructures is
designed as a photovoltaic cell to obtain solar energy and provide photo-
generated carriers to maximize light absorption efficiency [74].
Next, we explored the optical absorption behavior of the GaS/g-C3N4
vdWs heterostructures. The optical absorption spectrum of the GaS/g-
C3N4 vdWs heterostructures is shown in Fig. 11. We calculated the
dielectric functions εðωÞ[75] and absorption coefficient aðωÞ as follow
[76]:
εðωÞ ¼ ε1 ðωÞ þ iε2 ðωÞ (2)
pffiffi
2ω pffiffiffiffiffi2ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi2ffiffiffiffiffiffiffiffiffi
(3)
1
αðωÞ ¼ ½ ε1 ðωÞ þ ε2 ðωÞ ε1 ðωÞ�2
c
Where ε1 ðωÞ and ε2 ðωÞ are the real and imaginary parts of the dielectric
function, and ω and c are the photon frequency and speed of light. In
Fig. 11(a), the pristine GaS/g-C3N4 vdWs heterostructures has an ab­
sorption peak at 436.3 nm in the visible light region and a strong peak at
267.1 nm in the ultraviolet region. It can be clearly seen that the light
absorption capacity in the visible and infrared light regions is very weak.
When biaxial strain is applied, several strong peaks appeared in the
visible light region of GaS/g-C3N4 vdWs heterostructures, located at
430.3 nm, 481.7 nm, and 553.6 nm, respectively. As the strain increases
from 8 % to 8 %, the absorption spectrum undergoes a significant
redshift. In addition, the light absorption spectrum of the GaS/g-C3N4
vdWs heterostructures contains almost the entire incident solar spec­
trum [77–84]. It can be seen that the GaS/g-C3N4 vdWs heterostructures
with biaxial strain has a strong absorption peak in the visible light re­
gion, which is conducive to the photocatalysis of visible light. In Fig. 11
(b), when vertical electric field is applied, compared with strain, under
visible light and near-ultraviolet light, the absorption spectrum perfor­
mance is not obvious, and the photocatalytic performance is weak. The
above results indicate that the GaS/g-C3N4 vdWs heterostructure is
conducive to the design of high-efficiency photocatalysts.
4. Conclusions
Based on first-principles calculations, the electronic and optical
properties of the GaS/g-C3N4 vdWs heterostructures were systematically
investigated, and its stability was verified by molecular dynamics. The
stable GaS/g-C3N4 vdWs heterostructures has an indirect band gap of
1.29 eV and with a type-I band alignment. Bader charge research
K. Bai et al.
demonstrates that 0.366 |e| are transferred from the g-C3N4 to the GaS
layer. This means that GaS is the electron acceptor and g-C3N4 is the
electron-donor. The effects of biaxial strain and vertical electric field on
electronic properties were analyzed. Both biaxial strain and vertical
electric fields can adjust values of band offset and band gaps. Further­
more, the biaxial strain can dominate the band gaps of GaS/g-C3N4 vdWs
heterostructures, and made it change from semiconductor to metal.
Interestingly, when biaxial strain and vertical electric fields are applied,
we found that at 3 %, the GaS/g-C3N4 vdWs heterostructures changed
from a type-I to a type-II band alignment. Meanwhile, we also found that
at 0.05 V/Å and 0.35 V/Å, the GaS/g-C3N4 vdWs heterostructures
changed from a type-I to a type-II band alignment. The type-II band
alignment is a feasible scheme in the study of photocatalysis, photocell
and photovoltaic. More importantly, the GaS/g-C3N4 vdWs hetero­
structures with biaxial strain has a strong absorption peak in the visible
light region, which is conducive to the photocatalysis of visible light.
The results show that the GaS/g-C3N4 vdWs heterostructure has huge
application potential in the fields of optoelectronic devices and
photocatalysis.
Declaration of competing interest
We declare that we have no financial and personal relationships with
other people or organizations that can inappropriately influence our
work, and there is no professional or other personal interest of any na­
ture or kind in any product, service and/or company that could be
construed as influencing the position presented in, or the review of, the
manuscript entitled.
Acknowledgments
This work was supported by the National Natural Science Foundation
of China (No. 11747032 and 61575158), the Special scientific research
project of Shaanxi Provincial Education Department (No. 18JK0549),
the Science and Technology Project of Xi’an (No. 201805037YD15CG21
(30)), the Innovation Project of Key Industry Chain in Shaanxi Province
(No. 2017ZDCXL-GY-06-01), and the Project of key projects of research
and development in Shaanxi Province (No. S2018-YF-ZDGY-0106),and
the Industrial Key Project Foundation of Shaanxi Province, China (No.
2019GY-208).
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