J Mater Sci

Computation
COMPUTATION & & theory
THE ORY

Effects of doping and biaxial strain on the electronic

properties of GaN/graphene/WS2 trilayer vdW
heterostructure
Jiangshan Zheng1 , Enling Li1,2,*, Zhen Cui1, Deming Ma1, and Xiaolin Wang2

1
School of Science, Xi’an University of Technology, Xi’an 710048, China
2
Institute for Superconducting and Electronic Materials (ISEM), Australian Institute for Innovative Materials, ARC Centre of
Excellence in Future Low-Energy Electronics Technologies, The University of Wollongong, Wollongong, NSW 2522, Australia

Received: 20 February 2020 ABSTRACT

Accepted: 22 May 2020
Ó Springer Science+Business
Media, LLC, part of Springer
Nature 2020
Based on the calculation using first-principles, we discussed adjustment for
electronic properties of the GaN/graphene/WS2 trilayer vdW heterostructure
by doping and biaxial strain. Mg or Se doping can regulate the band gap of the
GaN/graphene/WS2 trilayer vdW heterostructure and achieve p-type or n-type
dopant in graphene and the trilayer heterostructure system. Band gap decreases
with the increase in positive strain, and a p-type Schottky barrier is always
maintained. As the negative strain increases, the band gap reaches its maximum
at e = - 3% and then gradually decreases. And after |e| C | - 5|%, it changes
to an indirect band gap. When |e| C | - 7|%, the Schottky contact type
changes from p-type to n-type. Electrons are transferred from GaN layer to
graphene and WS2 layer, and transfer increases with the increase in strain from
negative to positive. More electrons are transferred to WS2 with positive strain,
and more electrons are transferred to graphene with negative strain. The results
will provide valuable information for the design of trilayer Schottky devices.

Introduction properties [9–14]. However, the lack of band gap

The theoretical and experimental studies on
mechanics, thermals, optics and electrochemistry
properties of two-dimensional materials have gained
great development in recent years [1–8]. As one of the
representatives of two-dimensional materials, gra-
phene (G) has received considerable attention and
research interest since its fascinating electronic
limits its extensive application in nanoelectronics and
optoelectronics [15, 16]. Graphene-like gallium
nitride (g-GaN) also has attracted extensive attention
in recent years. Theoretical calculations show that
g-GaN is an indirect band gap semiconductor [17, 18]
the band gap can be effectively controlled by strate-
gies such as chemical modification, applied electric
field, superposition effect [19, 20]. Similar band gap

Address correspondence to E-mail: lienling@xaut.edu.cm

https://doi.org/10.1007/s10853-020-04867-1

regulation can also be reflected in the study of
heterostructures, such as GaN/WS2(WSe2) [21],
MGaN/MBP [22]. Two-dimensional (2D) GaN has
been synthesized by epitaxial graphene using
migration-enhanced package growth (MEEG) in 2016
[23]. 2D WS2 has strong internal plane covalent bonds
and outer plane interactions dominated by weak van
der Waals (vdW) forces, making it possible to build
high-quality heterostructure. Yu et al. [24] used a
chemical deposition method to directly grow WS2
thin films on n-type GaN layers for system research
and found that they reduced the leakage current
density effectively. Aji et al. [25] found a new method
for chemical vapor deposition of multilayer graphene
(MLG) flakes as a flexible device for WS2 field effect
transistors, achieving improved carrier mobility,
mechanical flexibility and a unique WS2–graphene
heterostructure stacking structure with good photo-
electric performance.
Vertical heterostructure based on 2D vdW materi-
als [26–29] is considered to combine the properties of
the respective components and the ideal properties of
the bilayer combination, which is a promising
method for constructing devices applied in nano-
electronics and optoelectronics. For example, G/WS2
[30, 31], G/MoS2 [32, 33], G/GaS [34], G/WSeTe [35],
GeC/MSSe [36], G/h-BN [37], G/MoSeS [38] etc.
have been studied extensively in experiment and
theory. Sandwich heterostructure is a further expan-
sion on the basis of bilayer heterostructure, which has
been deeply studied by the majority of DFT com-
puting enthusiasts in recent years. For example, R. L
et al. studied the sandwich structures based on
MXene & bilayer graphene sandwich heterostructure
and analyzed the internal charge transfer between the
layers and the adjustment of the bilayer graphene
band gap under different stacking orders [39]. Sun
et al. studied the heterostructure of graphene–MoSe2–
graphene sandwich, and explored the adjustment of
different strain values to the band gap of the system
in horizontal and vertical directions. In addition,
optical applications are further explored for the
slightly opened graphene band gap [40].
Details of the calculation method
First-principle calculations have been performed
using the Vienna ab initio simulation package (VASP)
[41, 42], which is based on the density functional
J Mater Sci
theory (DFT) [43, 44] in a plane-wave basis set with
the projector-augmented wave method. The
exchange correlation function is approximated by the
generalized gradient approximation of Perdew,
Burke and Ernzerhof (GGA-PBE). The traditional
PBE method can be used to study the doping and
biaxial strain of heterostructures. Moreover, PBE
methods are good at predicting correct trends and
physical mechanisms, which possesses guiding
function for future experimental studies. The DFT-D3
method of Grimme is considered for the vdW inter-
actions in all simulations. In the DFT-D3 scheme, the
vdW interaction [45] is described by adding a
semiempirical dispersion potential to the conven-
tional DFT energy, and the plane-wave cutoff energy
for the wave function is set to 520 eV. For the bilayer
heterostructures, using a 6 9 691 k-point grid cen-
tered on the C point, the first Brillouin zone (BZ)
sample of the k-point grid was generated according
to the method of Monkhorst–Pack for geometric
optimization. For the trilayer heterostructures, a
3 9 391 and 6 9 691 are used for geometry opti-
mization and static electronic structure calculation,
respectively. In addition, vacuum layers of 20 Å and
30 Å are added in the z direction to avoid periodic
interactions between adjacent images of bilayer and
trilayer heterostructures, respectively. The conver-
gence criterion of energy in the self-consistency pro-
cess is set to 105 eV and the Hellmann–Feynman
force convergence precision of the interatomic inter-
action is set to 0.01 eV/Å until all the geometry is
completely relaxed.
Results and discussion
The symmetry of the models of GaN monolayer, WS2
monolayer and graphene are P63mc, P63/mmc and
P6/mmm, and the original lattice parameters are
a = b=3.216 Å, a = b=3.191 Å, and a = b=2.459 Å,
respectively. The optimized lattice constants of the
monolayer GaN, WS2 and G are 3.25 Å, 3.18 Å and
2.47 Å, respectively.
In order to ensure that the lattice mismatch of the
bilayer heterostructure is minimal, 4 9 4 GaN, 4 9 4
WS2, and 5 9 5 G have been expanded, respectively.
The lattice mismatch in the G/WS2, G/GaN and
GaN/WS2 heterostructures are 3.8%, 5.3% and 2.18%,
which are within the controllable range and do not
affect the electrical properties of the heterostructure
J Mater Sci

[46–48]. The binding energy (Eb) of G/WS2, G/GaN Choosing the interlayer distance d = 3.38 Å, 3.57 Å
and GaN/WS2 vdW bilayer heterostructures with and 3.52 Å for G–WS2, G–GaN and GaN–WS2 with
different layer distance (d) has been calculated as the lowest binding, and three kinds of trilayer vdW
follows: heterostructures G/GaN/WS2, GaN/G/WS2 and
Eb ¼ ½Etotal  ðE1 þ E2 Þ ð1Þ GaN/WS2/G are constructed—TLH1, TLH2 and
TLH3, as shown in Fig. 2.
Figure 3 shows the band structures of TLH1, TLH2
where Etotal is the total energy of bilayer vdW
and TLH3, which mark direct band gaps from the K
heterostructure, E1 is the energy of the monolayer of
to K-point, and the corresponding band gaps are
G, GaN or WS2, E2 is the energy of the other mono-
1.65 eV, 1.43 eV and 1.70 eV, respectively. There is no
layer in bilayer heterostructure. After optimization,
significant difference between the band structures of
superlattices constants of the bilayer heterostructures
TLH1 and TLH2, while both are slightly different
are 12.345 (G/WS2), 13.004 (G/GaN) and 12.345
from TLH3, so TLH2 is selected for further study.
(GaN/WS2), respectively. As shown in Fig. 1, the
To study the effects of doping on the electronic
lowest binding energy for G/WS2 is Eb-
properties of GaN/G/WS2 trilayer vdW
= - 19.868 eV with d = 3.38 Å, for G/GaN is Eb-
heterostructure (TLH2), Mg in II family and Se in VI
= - 1.2983 eV with d = 3.57 Å and for GaN/WS2 is
family are selected as impurity elements. Figure 4a
Eb = - 20.071 eV with d = 3.52 Å. The Eb in Fig. 1
shows the side view of TLH2, and Fig. 4b, c shows
indicates that there is a weak vdW interaction
Mg-doped GaN in TLH2 and Se-doped GaN in
between the two layers of G/WS2, G/GaN and GaN/
TLH2, in which Mg replaces Ga and Se replaces N,
WS2 heterostructures, similar to other 2D vdW
respectively. Figure 5a–c shows the band structures
heterostructures [49–51].
of Mg-doped TLH2, intrinsic TLH2 and Se-doped

Figure 1 Binding energy to interlayer distance d of a G/WS2, b G/GaN and c GaN/WS2 heterostructures, respectively.

Figure 2 Schematic
illustrations of the three
constructed trilayer
heterostructures TLH1, TLH2,
and TLH3.
Figure 3 Band structures of a TLH1, b TLH2 and c TLH3. The
band structure projection in yellow represents the contribution of
WS2, the purple represents the contribution of GaN, the black
represents the G band structure and the gradient color filled above
and below the Dirac point represents the band gap from VBM to
CBM in the heterostructures.
TLH2 respectively, and Fig. 5a, c also marks direct
band gaps from the K to K-point. Compared with the
band structure of the intrinsic TLH2, the band den-
sity in the band structure of Mg-doped TLH2
increases and the valence band moves up close to
Fermi level. The introduction of Mg produces excess
hole carriers in the valence band (VB), thus forming
the acceptor level nearby Fermi level, making the VB
moving up close to Fermi level. The total band
structure of WS2 shifts up slightly and Dirac point
shifts up across Fermi level changing to p-type G, the
Figure 4 Schematic illustrations of a side view of TLH2, b Mg-doped GaN in TLH2 and c Se-doped GaN in TLH2, in which d1 = 3.57
Å and d2 = 3.38 Å are the interlayer distance of G–GaN and G–WS2, respectively.
J Mater Sci
Figure 5 Band structures of a Mg-doped TLH2,
b intrinsicTLH2, and c Se-doped TLH2. The yellow projection
represents the contribution of WS2, the purple represents the
contribution of GaN, the cyan represents the impurity energy
level, the solid black line is the G band, and the gradient color
filled above and below the Dirac point represents the band gap
from VBM to CBM in the heterostructure.
band gap of the heterostructure is 1.17 eV, which is
lower than the band gap of the intrinsic TLH2. In
Fig. 5c, the band structure of GaN in VB enters the
deep energy level, that the CB and VB of TLH2
nearby Fermi level are mainly contributed by the
band structures of G and WS2. The band density in
the band structure of TLH2 increases and the total
band moves down significantly changing the Schot-
tky barrier from p-type contact into n-type. The Dirac
point shifts down away from Fermi level significantly
J Mater Sci

Figure 6 Band structures and the corresponding differential charge density with the positive strain e: a 0%, b 3%, c 5%, d 7% and e 9%,
respectively. Blue and carmine correspond to the accumulation and depletion of electronic densities (the isovalue is 0.00015 e Å-3).

Figure 7 Band structures and the corresponding differential correspond to the accumulation and depletion of electronic
charge density with the negative strain e: a 0%, b - 3%, densities (the isovalue is 0.00015 e Å-3).
c - 5%, d - 7%, and e - 9%, respectively. Blue and carmine

changing to n-type G, and the band gap is 1.80 eV,
which is higher than the band gap of the intrinsic
TLH2. Impurity energy levels in Fig. 5a, c are at deep
level in VB and far away from CB, so the function of
which can be neglected. Therefore, doping can reg-
ulate the band gap of TLH2, and achieve p-type or n-
type dopant in G and the trilayer heterostructure
system.
To study the effect of biaxial strain on the electronic
properties of GaN/G/WS2 trilayer heterostructure-
TLH2, the biaxial strain is applied along the xy-plane
by varying the lattice constant of the heterostructure,
which is defined as: e = (a - a0)/a0, where a and a0
 J Mater Sci

Figure 8 a Schottky barrier

height UBn, UBp, and
UBn ? UBp of TLH2 with
different biaxial strain;
b schematic illustrations of the
band structures of TLH2 with
different biaxial strain.

Table 1 Bader charge data of WS2, G, and GaN in TLH2 with different biaxial strain

Bader (e) Strain

- 9% - 7% - 5% - 3% 0% 3% 5% 7% 9%

WS2 0.017 0.023 0.029 0.036 0.045 0.053 0.053 0.064 0.078
G 0.064 0.057 0.051 0.043 0.035 0.031 0.033 0.034 0.054
GaN - 0.081 - 0.080 - 0.080 - 0.079 - 0.080 - 0.084 - 0.086 - 0.099 - 0.133

are the strained and equilibrium lattice constant.

Figure 6a–e shows the band structures of TLH2 with
positive biaxial strain e = 0%, 3%, 5%, 7% and 9%,
respectively. As the strain increases, the band gap
always maintains a direct band gap and corre-
sponding band gaps are 1.48 eV, 1.04 eV, 0.81 eV,
0.62 eV and 0.49 eV which decrease with the increase
in strain and maintain p-type Schottky barrier contact
(as shown in Fig. 8a, b). Figure 7a–e shows the band
structures of TLH2 with negative biaxial strain
e = 0%, - 3%, - 5%, - 7% and - 9%, respectively.
When the negative strain e [ - 5%, the heterostruc-
ture transforms into an indirect band gap. When
Figure 9 Bader charge of GaN, G and WS2 in TLH2 to biaxial
negative strain - 5% B e B 0% the UBn [ UBp, the
strain.
Schottky contact is still a p-type; when e = - 7% and
- 9%, the UBn \ UBp, the Schottky barrier changes
aggregation and loss, respectively. Electrons are
from p-type contact to n-type (as shown in Fig. 8a).
transferred from GaN layer to G and WS2 layer, and
The band gaps in Fig. 7a–e are 1.48 eV, 1.58 eV,
transfer increases with the increase in strain from
1.38 eV, 1.09 eV and 0.72 eV, except that the band
negative to positive. Especially, more electrons
gap reaches the maximum at e = - 3%, then it also
transferring occurs when e = 7% and 9%, which are
decreases as the negative strain increases (as shown
consistent with differential charge density in Fig. 6.
in Fig. 8b).
From Table 1 and Fig. 9, more electrons transfer to
Table 1 shows Bader charge data, and Fig. 9 shows
WS2 with positive strain and more electrons transfer
the curves of bader charge of GaN, G and WS2 in
to G with negative strain. As for charge transfer
TLH2 to biaxial strain. Positive and negative differ-
mechanism between layers, the results are similar to
ential charge density corresponds to electron
the previous article [52].
J Mater Sci
Figure 10 a Electrostatic
potential of intrinsic TLH2
along Z-direction; b schematic
illustration of electron transfer
in TLH2.
Figure 10a shows the electrostatic potential of
intrinsic TLH2 along Z-direction. It can be seen that
the potential of GaN is the highest and the potential
of G is the lowest, so electrons transfer from GaN
layer to G and WS2 layer, as shown in Fig. 10a, which
are consistent with the previous discussion. The
electrostatic potential difference between GaN–G is
D1 = 11.61 eV (d = 3.57 Å), and between WS2–G is
D2 = 4.67 eV (d = 3.38 Å), indicating that the internal
electric field between GaN–G is more greater than
that between WS2–G.
Conclusion
In summary, using the first-principles, the electronic
properties of the GaN/graphene/WS2 trilayer vdW
heterostructure were studied by doping and biaxial
strain. (1) The band gap and Schottky barrier of
GaN/graphene/WS2 trilayer vdW heterostructure
can be tuned by Mg or Se doping and biaxial strain.
(2) Band gap decreases with the increase in positive
strain, and a p-type Schottky barrier is always main-
tained. As the negative strain increases, the band gap
reaches its maximum at e = - 3%, and then gradu-
ally decreases. And after |e| C | - 5|%, it changes
to an indirect band gap. When |e| C | - 7|%, the
Schottky contact type changes from p-type to n-type.
Electrons are transferred from GaN layer to G and
WS2 layer. More electrons transfer to WS2 with pos-
itive strain and more electrons transfer to G with
negative strain. The results reveal that the GaN/g-
raphene/WS2 trilayer vdW heterostructure could be
an excellent candidate for the design of trilayer
Schottky device and photoelectric device.
Acknowledgements
This work was partially supported by the National
Natural Science Foundation of China (No. 51042010);
and the Industrial Key Project Foundation of
Shaanxi Province, China (No. 2019GY-208). The
Industrial Key Project Foundation of Xi’an, China (No.
GXYD14.2).
Compliance with ethical standards
Conflict of interest The authors declare that they
have no conflict of interest.
References
[1] Novoselov KS, Mishchenko A, Carvalho A, Neto AHC
(2016) 2D materials and van der Waals heterostructures.
Science 353:6298
[2] Torelli D, Olsen T (2018) Calculating critical temperatures
for ferromagnetic order in two-dimensional materials. 2D
Mater 6:015028
[3] Sanders N, Bayerl D, Shi G, Mengle KA, Kioupakis E
(2017) Electronic and optical properties of two-dimensional
GaN from first-principles. Nano Lett 17:7345–7349
[4] Pasquier D, Yazyev OV (2019) Crystal field, ligand field,
and interorbital effects in two-dimensional transition metal
dichalcogenides across the periodic table. 2D Mater
6:025015
[5] Liu GB, Xiao D, Yao Y, Xu X, Yao W (2015) Electronic
structures and theoretical modelling of two-dimensional
group-VIB transition metal dichalcogenides. Chem Soc Rev
44:2643–2663
[6] Guilhon I, Teles LK, Marques M, Rodrigues Pelá R, Bech-
stedt F (2015) Influence of structure and thermodynamic
stability on electronic properties of two-dimensional SiC,
SiGe, and GeC alloys. Phys Rev B 92:075435

[7] Botana AS, Norman MR (2019) Electronic structure and
magnetism of transition metal dihalides: bulk to monolayer.
Phys Rev Mater 3:044001
[8] Bastos CMO, Besse R, Da Silva JLF, Sipahi GM (2019) Ab
initio investigation of structural stability and exfoliation
energies in transition metal dichalcogenides based on Ti-, V-,
and Mo-group elements. Phys Rev Mater 3:044002
[9] Geim AK, Novoselov KS (2007) Graphene: mind the gap.
Nat Mater 6:720–721
[10] Berger C, Song Z, Li X, Wu X, Brown N, Naud CC, Mayou
D, Li T, Hass J, Marchenkov AN, Conrad EH, First PN,
Heer WAD (2006) Electronic confinement and coherence in
patterned epitaxial graphene. Science 312:1191–1196
[11] Dreyer DR, Park S, Bielawski CW, Ruoff RS (2010) The
chemistry of graphene oxide. Chem Soc Rev 39:228–240
[12] Stankovich S, Dikin DA, Piner RD, Kohlhaas KA, Klein-
hammes A, Jia Y, Wu Y, Nguyen ST, Ruoff RS (2007)
Synthesis of graphene-based nanosheets via chemical
reduction of exfoliated graphite oxide. Carbon
45:1558–1565
[13] Zhang Y, Tan YW, Stormer HL, Kim P (2005) Experimental
observation of the quantum Hall effect and Berry’s phase in
graphene. Nature 438:201–204
[14] Lee C, Wei X, Kysar JW, Hone J (2008) Measurement of the
elastic properties and intrinsic strength of monolayer gra-
phene. Science 321:385–388
[15] Phuc HV, Ilyasov VV, Hieu NN, Amin B, Nguyen CV
(2018) Van der Waals graphene/g-GaSe heterostructure:
tuning the electronic properties and Schottky barrier by
interlayer coupling, biaxial strain, and electric gating. J Al-
loys Compd 750:765–773
[16] Bazylewski PF, Nguyen VL, Bauer RP, Hunt AH, McDer-
mott EJ, Leedahl BD, Kukharenko AI, Cholakh SO, Kur-
maev EZ, Blaha P, Moewes A, Lee YH, Chang GS (2015)
Selective area band engineering of graphene using cobalt-
mediated oxidation. Sci Rep 5:15380
[17] Sun M, Chou JP, Ren Q, Zhao Y, Yu J, Tang W (2017)
Tunable Schottky barrier in van der Waals heterostructures
of graphene and g-GaN. Appl Phys Lett 110:173105
[18] Cui Z, Bai KF, Wang X, Li EL, Zheng JS (2020) Electronic,
magnetism, and optical properties of transition metals
adsorbed g-GaN. Physica E 118:113871
[19] Chen Q, Hu H, Chen X, Wang J (2011) Tailoring band gap in
GaN sheet by chemical modification and electric field: Ab
initio calculations. Appl Phys Lett 98:053102
[20] Amorim RG, Zhong X, Mukhopadhyay S, Pandey R, Rocha
AR, Karn SP (2013) Strain-and electric field-induced band
gap modulation in nitride nanomembranes. J Phys-Condens
Mat 25:195801
J Mater Sci
[21] Meng R, Jiang J, Liang Q, Yang Q, Tan C, Sun X, Chen X
(2016) Design of graphene-like gallium nitride and WS2/
WSe2 nanocomposites for photocatalyst applications. Sci
China Mater 59:1027–1036
[22] Mogulkoc A, Mogulkoc Y, Modarresi M, Alkan B (2018)
Electronic structure and optical properties of novel mono-
layer gallium nitride and boron phosphide heterobilayers.
Phys Chem Chem Phys 20:28124–28134
[23] Balushi ZYA, Wang K, Ghosh RK, Vila RA, Eichfeld SM,
Caldwell JD, Qin X, Lin YC, DeSario PA, Stone G,
Subramanian S, Paul DF, Wallace RM, Datta S, Redwing
JM, Robinson JA (2016) Two-dimensional gallium nitride
realized via graphene encapsulation. Nat Mater
15:1166–1171
[24] Yu Y, Fong PWK, Wang S, Surya C (2016) Fabrication of
WS2/GaN p–n junction by Wafer-scale WS2 thin film
transfer. Sci Rep 6:37833
[25] Aji AS, Solı́s-Fernández P, Ji HG (2017) High mobility WS2
transistors realized by multilayer graphene electrodes and
application to high responsivity flexible photodetectors. Adv
Funct Mater 27:1703448
[26] Alexeev EM, Ruiz-Tijerina DA, Danovich M, Hamer MJ,
Terry DJ, Nayak PK, Ahn S, Pak S, Lee J, Sohn JI, Molas
MR, Koperski M, Watanabe K, Taniguchi T, Novoselov KS,
Gorbachev RV, Shin HS, Fal’ko VI, Tartakovskii AI (2019)
Resonantly hybridized excitons in Moiré superlattices in van
der Waals heterostructures. Nature 567:81–86
[27] Le Ster M, Maerkl T, Kowalczyk PJ, Brown SA (2019)
Moiré patterns in van der Waals heterostructures. Phys Rev
B 99:075422
[28] Xia W, Dai L, Yu P, Tong X, Song W, Zhang G, Wang Z
(2017) Recent progress in van der Waals heterojunctions.
Nanoscale 9:4324–4365
[29] Duong DL, Yun SJ, Lee YH (2017) van der Waals layered
materials: opportunities and challenges. ACS Nano
11:11803–11830
[30] Zhang F, Li W, Ma Y, Tang Y, Dai X (2017) Tuning the
Schottky contacts at the graphene/WS2 interface by electric
field. RSC Adv 7:29350–29356
[31] Zheng J, Li E, Ma D, Cui Z, Peng T, Wang X (2019) Effect
on Schottky barrier of graphene/WS2 heterostructure with
vertical electric field and biaxial strain. Phys Status Solidi B
256:1900161
[32] Wang S, Ren C, Tian H, Yu J, Sun M (2018) MoS2/ZnO van
der Waals heterostructure as a high-efficiency water splitting
photocatalyst: a first-principles study. Phys Chem Chem
Phys 20:13394–13399
[33] Nguyen CV (2018) Tuning the electronic properties and
Schottky barrier height of the vertical graphene/MoS2
J Mater Sci
heterostructure by an electric gating. Superlattices Micro-
struct 116:79–87
[34] Pham KD, Hieu NN, Phuc HV, Fedorov IA, Duque CA,
Amin B, Nguyen CV (2018) Layered graphene/GaS van der
Waals heterostructure: controlling the electronic properties
and Schottky barrier by vertical strain. Appl Phys Lett
113:171605
[35] Vu T, Hieu NV, Phuc HV, Hieu NH, Bui HD, Idrees M,
Amin B, Nguyen CV (2020) Graphene/WSeTe van der
Waals heterostructure: controllable electronic properties and
Schottky barrier via interlayer coupling and electric field.
Appl Surf Sci 507:145036
[36] Din H, Idrees M, Albar A, Shafiq M, Ahmad I, Nguyen CV,
Amin B (2019) Rashba spin splitting and photocatalytic
properties of GeC-MSSe (M = Mo, W) van der Waals
heterostructures. Phys Rev B 100:165425
[37] Maji R, Bhattacharjee J (2019) Hybrid superlattices of gra-
phene and hexagonal boron nitride: a ferromagnetic semi-
conductor at room temperature. Phys Rev B 99:125409
[38] Pham KD, Hieu NN, Phuc HV, Hoi BD, Ilysov VV, Amin B,
Nguyen CV (2018) First principles study of the electronic
properties and Schottky barrier in vertically stacked gra-
phene on the Janus MoSeS under electric field. Comput
Mater Sci 153:438–444
[39] Li R, Sun WW, Zhan C, Kent Kent PRC, Jiang DE (2019)
Interfacial and electronic properties of heterostructures of
MXene and graphene. Phys Rev B 99:085429
[40] Sun Z, Chu H, Li Y, Zhao S, Li G, Li D (2019) Theoretical
investigation on electronic and optical properties of the
graphene–MoSe2–graphene sandwich heterostructure. Mater
Des 183:108129
[41] Kresse GG, Furthmüller J (1999) Efficient iterative schemes
for ab initio total-energy calculations using a plane-wave
basis set. Phys Rev B 54:11169–11186
[42] Hafner J (2008) Ab-initio simulations of materials using
VASP: density-functional theory and beyond. J Comput
Chem 29:2044–2078
[43] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R,
Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo
I, Dal Corso A, Sde G, Fabris S, Fratesi G, Gebauer R,
Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-
Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S,
Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclau-
zero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch
RM (2009) QUANTUM ESPRESSO: a modular and open-
source software project for quantum simulations of materi-
als. J Phys-Condens Mat 21:395502
[44] Kresse G, Hafner J (1993) Ab initio molecular dynamics for
liquid metals. Phys Rev B 47:222–229
[45] Su P, Jiang Z, Chen Z, Wu W (2014) Energy decomposition
scheme based on the generalized Kohn–Sham scheme.
J Phys Chem A 118:2531–2542
[46] Kajihara M, Suzuki T, Shahed SMF, Komeda T, Minamitani
E, Watanabe S (2016) DFT calculations on atom-specific
electronic properties of G/SiC (0001). Surf Sci 647:39–44
[47] Fedorov AS, Popov ZI, Fedorov DA, Eliseeva NS, Serjan-
tova MV, Kuzubov AA (2012) DFT investigation of the
influence of ordered vacancies on elastic and magnetic
properties of graphene and graphene-like SiC and BN
structures. Phys Status Solidi B 249:2549–2552
[48] Yan WJ, Xie Q, Qin XM, Zhang CH, Zhang ZZ, Zhou SY
(2017) First-principle analysis of photoelectric properties of
silicon–carbon materials with graphene-like honeycomb
structure. Comput Mater Sci 126:336–343
[49] Choe DH, West D, Zhang S (2018) Band alignment and the
built-in potential of solids. Phys Rev Lett 121:196802
[50] Cui Z, Bai K, Ding Y, Wang X, Li E, Zheng J, Wang S
(2020) Electronic and optical properties of janus MoSSe and
ZnO vdWs heterostructures. Superlattices Microstruct
140:106445
[51] Dou W, Huang A, Shi H, Zhang X, Zheng X, Wang M, Xiao
Z, Liu L, Chu PK (2018) Tunable band offsets in the BP/
P4O10 van der Waals heterostructure: first-principles calcu-
lations. Phys Chem Chem Phys 20:29931–29938
[52] Mogulkoc Y, Modarresi M, Mogulkoc A, Alkan B (2019)
Boron phosphide van der Waals p–n junction via molecular
adsorption. Phys Rev Applied 12:054036
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