Letter

pubs.acs.org/JPCL

Electric Field and Strain Effect on Graphene-MoS2 Hybrid Structure:

Ab Initio Calculations
Xingen Liu and Zhongyao Li*
College of Science, University of Shanghai for Science and Technology, Shanghai 200093, P. R. China

ABSTRACT: The electronic structures of graphene-MoS2 heterojunction under tension

and external electric field were examined on the basis of density-functional theory. The
tension of MoS2 changes the hybrid structure from semiconductor to metal. The transition
is from the sensitive dependence of the bandgap of MoS2 on the lattice constant. The
vertical electric field has little influence on the bandgap of MoS2, while it can also adjust
the charge transfer between monolayer MoS2 and graphene. In addition, the Schottky
barrier is linearly dependent on the electric field intensity with an effective vacuum spacing
of 1.3 Å. It is also discussed in detail that the bandgap of MoS2 dependence on the lattice
constant and the S−S spacing.

S ince the successful invention of isolated graphene in

experiments,1 a new materials fieldtwo-dimensional
(2D) materialhas received much attention. It is a popular
material for manufacturing the miniaturization and integration
of electronic devices, such as layered electrodes2,3 and thin film
electronic devices.4 Although the most famous 2D material,
graphene, has many excellent properties and has been
integrated into many different applications, its gapless-semi-
conductor band structure may be an obvious disadvantage in
some cases.5 Band gap is necessary in many application fields,
such as light-emitting diode (LED),6 solar battery7 and
transistor technology.8 This disadvantage restricts the applica-
tion of graphene in many areas. The molybdenum disulfide9 is
another kind of 2D material. The atomic structure of
monolayer MoS2 is two S-layers sandwiching a Mo-layer, and
the atoms in layers are hexagonally packed.10 It has good
chemical and thermal stability, large specific surface area, and
high surface activity.11−14 With unique physical and chemical
properties, it has potential application in catalysis, lubrication,
and electrochemical lithium storage.15−17 Single-layer MoS2 is a
direct bandgap semiconductor, which has very strong luminous
intensity.18,19 Moreover, it can be used as a channel material to
manufacture an ultralow standby power field effect transistor
with high current switch ratio and high electron mobility.17
The layers of different 2D semiconductors can be stacked to
form semiconductor heterojunction, and the novel physical
phenomena in such heterojunctions have also become a focus
of international nanoscience. Currently, the hot research of
nanodevices is based on the heterojunction formed by graphene
and MoS2, which is a new type of 2D layered heterojunction;
the device has a light weight, low power consumption, and
flexibility.20−26 Experimentally,27 the growth of MoS2 on
graphene will increase the electron transfer rate and improve
the electrochemical performance. It has shown very good
performance for lithium ion batteries and aerogels.28−31 It can
also result in a tunable photoresponsivity.32 Theoretically, the
electron mobility of the heterojunction is comparable to
graphene.33 Moreover, the bandgap can be changed by
adjusting the interfacial distance.33 It provides a new train of
thought that the graphene-MoS2 heterojunction can be used to
design devices with small bandgap and high carrier mobility. In
addition, it was reported that the bandgap of the graphene
bilayer can be opened at weak electric gating,8 and the work
function and charge transfer of doped graphene can be well
adjusted by applying an external electric field.34 External electric
field may be also used to adjust the electronic properties of the
2D layered heterojunction. The electronic properties of
materials are directly related to various physical and chemical
properties and practical applications. In order to further study
the potential applications of graphene−MoS2, it is necessary to
know more about the possible electronic properties of the
heterojunction.
In this work, we study the band structures of two kinds of
graphene-MoS2 hybrid structures: (5×5)graphene−(4×4)MoS2
and (4×4)graphene−(3×3)MoS2. Graphene is stretched in the
first model, while the monolayer MoS2 is stretched in the
second model. The stretching of MoS2 would change the
hybrid structure from semiconductor to metal due to the charge
transfer from graphene to MoS2. Morover, the external electric
field can also adjust the charge transfer between graphene and
MoS2. Although the bandgap of MoS2 is insensitive to the
graphene-MoS2 interaction33 and the vertical electric field, it is
greatly dependent on the lattice constant and the S−S spacing.
The electronic structures were calculated on the basis of
density-functional theory (DFT) at the level of local density
Received: June 10, 2015
Accepted: August 4, 2015
Published: August 4, 2015

© 2015 American Chemical Society 3269 DOI: 10.1021/acs.jpclett.5b01233

J. Phys. Chem. Lett. 2015, 6, 3269−3275
The Journal of Physical Chemistry Letters
approximation (LDA).35 Although there may be some
limitations within the LDA method,36−38 most of the early
DFT results based on LDA about the interface formed between
graphene and substrate have been confirmed by experi-
ments.33,39−44 LDA is usually used in the calculations for
graphene, MoS 2 , and/or graphene−MoS 2 heterostruc-
ture.25,33,45−47 Moreover, it was reported that the DFT with
van der Waals (vdW) correction is not more accurate than
conventional DFT methods for the graphene-based interface
modeling study.25,33,48−55 Therefore, the conventional LDA is
used in all our calculations.
The projector-augmented wave (PAW) pseudopotentials56
method implemented in the VASP package57,58 were employed
to describe the effect of core electrons. The energy cutoff in
calculations was set to be 400 eV, and the total energy was
converged to better than 10−5eV. The equilibrium structures
were obtained through structural relaxation until Hellmann−
Feynman forces were less than 0.02 eV/Å. The atomic structure
was modeled by a periodic slab geometry, with a vacuum of at
least 20 Å between two neighboring slabs. The slab structures
are shown in Figure 1. There are two models considered in this
Figure 1. Structures of graphene−MoS2 heterojunction. (a) Side view
of the (5×5)graphene−(4×4)MoS2 heterojunction (Model 1,
abbreviated as M_1). The red rectangle is the unit cell of MoS2. (b)
Side view of the (4×4)graphene−(3×3)MoS2 heterojunction (Model
2, abbreviated as M_2). (c) Top view of the (5×5)graphene−
(4×4)MoS2 heterojunction (M_1). (d) Top view of the (4×4)-
graphene−(3×3)MoS2 heterojunction (M_2). (e) Top view of
(1×1)MoS2 as the red rhombus in (c). The lattice constant is
denoted as a. (f) Side view of (1×1)MoS2. The S−S layer spacing is
denoted as ds.
work: (5×5)graphene−(4×4)MoS2 and (4×4)graphene−
(3×3)MoS2 hybrid structures. In the first model (Figure
1a,c), the length of the superlattice vectors was set to be 12.772
Å. In this case, the lattice constant of MoS2 unit cell was set to
be about 3.193 Å,59 and the stretching of the lattice constant of
graphene is about 3.8%. At equilibrium, the interfacial spacing,
between graphene and MoS2, is about 3.34 Å. In the second
model (Figure 1b,d), the length of the superlattice vectors was
set to be 9.84 Å. In this case, the lattice constant of the
graphene unit cell is set to be about 2.46 Å,60 and the stretching
of the lattice constant of MoS2 is about 2.7%. At equilibrium,
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the interfacial spacing is about 3.29 Å. The external electric filed
is along the z-direction and perpendicular to the graphene
plane. The electric filed intensity is from −0.5 V/Å to +0.5 V/
Å. The Γ-centered k-point grids of 9 × 9 × 1 and 21 × 21 × 1
were employed to sample the Brillouin zone for the supercell of
graphene-MoS2 heterojunction and for the unit cell of
monolayer MoS2 (Figure 1e,f), respectively.
The band structure of (5×5)graphene−(4×4)MoS2 hetero-
junction is shown in Figure 2a. It was reported that the
Figure 2. (a−c) The band structure of (5×5)graphene−(4×4)MoS2
heterojunction (M_1) with the external electric field of 0 V/Å (a),
−0.3 V/Å (b), and 0.3 V/Å (c), respectively. The Schottky barrier is
denoted as φB in panel a. (d−f) The band structure of (4×4)-
graphene−(3×3)MoS2 heterojunction (M_2) with the external
electric field of 0 V/Å (d), −0.3 V/Å (e), and 0.3 V/Å (f),
respectively. The Fermi level is set to zero. The Dirac point of
graphene (K), the valence band maximum (VBM), and the conduction
band minimum (CBM) of MoS2 are marked with a black star, blue
square, and circle, respectively. The band gap of MoS2 is denoted as
ΔE.
interlayer orientation would affect the structure and electronic
properties of graphene−MoS2 heterostructure.61 However, for
the graphene−MoS2 heterostructure studied in this work, the
[21̅1̅0] crystallographic directions of the two layers are parallel
to one another.61 In this case, the weak graphene−MoS2
interaction has little influence on the band structure of the
heterostructure. It is also consistent with the reported results.33
Therefore, the band structure of the heterostructure is simply a
combination of the energy bands of individual graphene and
MoS2. The weak graphene−MoS2 interaction is not enough to
change the morphology of their energy bands. The linear
dispersion bands of graphene are in the large bandgap of MoS2.
Moreover, the Dirac point of graphene is at the Fermi level (EF
= 0), suggesting no charge transfer between graphene and
MoS2. The Schottky barrier,22,62 which is the excitation energy
of electrons from graphene to MoS2, is also marked as φB in
Figure 2a. In the heterojunction with 3.8% strain of graphene,
the Schottky barrier φB is about 0.418 eV. At the Dirac point,
DOI: 10.1021/acs.jpclett.5b01233
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The Journal of Physical Chemistry Letters
there is a tiny splitting, which is about 5 meV, due to the weak
graphene−MoS2 interaction.33 The band structure of the
graphene−MoS2 heterojunction can be changed by the
stretching of MoS2. As a comparison, the band structure of
(4×4)graphene−(3×3)MoS2 heterojunction is shown in Figure
2d. The bottom of the conduction band of MoS2 is below the
Fermi level, while the Dirac point of graphene is above the
Fermi level. This suggests that electrons transfer from graphene
to MoS2. Therefore, semiconductor−metal transition can be
realized by the stretching of MoS2 in the heterojunction.
Moreover, the Schottky barrier and the charge transfer can be
controlled by external electric field as shown in Figure 2.
Figure 3a shows the sketch map of a graphene−MoS2
heterojunction in an external electric field. The positive electric
Figure 3. (a) Sketch map of graphene-MoS2 heterojunction in external
electric field. The interfacial spacing and the effective vacuum spacing,
between MoS2 and graphene, are denoted as D (∼3.3 Å) and d (∼1.3
Å), respectively. (b) The energy of the Dirac point of graphene K, the
VBM, and the CBM of MoS2 in (5×5)graphene−(4×4)MoS2
heterojunction (M_1) under electric field. (c) The energy of K,
VBM and CBM in (4×4)graphene−(3×3)MoS2 heterojunction
(M_2) under electric field. The Fermi level is set to be zero. The
Schottky barrier is denoted as φB. It can be fitted by φB = φ0 + eEd,
where φ0 = 0.418 eV and d = 1.26 Å in panel b, while φ0 = −0.311 eV
and d = 1.29 Å in panel c.
field intensity, which is along the z-direction, would enlarge the
Schottky barrier and prevent the charge transfer from graphene
to MoS2. The interfacial spacing and the effective vacuum
spacing, between graphene and MoS2, are marked as D (∼3.3
Å)33 and d (∼1.3 Å) in Figure 3a, respectively. The interfacial
spacing can be obtained by the structural relaxation, while the
effective vacuum spacing is from the linear fitting of the
Schottky barrier dependence on electric field, which will be
discussed in the following. Under the electric field, the energy
of the Dirac point of graphene (K), the valence band maximum
(VBM), and the conduction band minimum (CBM) of MoS2
are shown in Figure 3b for the (5×5)graphene−(4×4)MoS2
heterojunction and in Figure 3c for the (4×4)graphene−
(3×3)MoS2 heterojunction. When the electric field intensity is
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less than −0.4 V/Å, the Dirac point of graphene would be
above the Fermi level for the (5×5)graphene−(4×4)MoS2
heterojunction; meanwhile, the CBM of MoS2 would be
below the Fermi level. Therefore, the heterojunction changes
from semiconductor to metal under the electric field. Similarly,
the (4×4)graphene−(3×3)MoS2 heterojunction can also be
changed from semiconductor to metal when the electric filed
intensity is less than 0.2 V/Å. In order to realize the
semiconductor-metal transition, both the magnitude and the
direction of electric field are different for the two hetero-
junctions. The difference is from the difference of Schottky
barrier induced by stretching.
As shown in Figure 3b,c, the Schottky barrier22 in the
semiconductor heterojunctions can be fitted as
φB = φ0 + eEd (1)
where E is the electric field intensity, and d is the effective
vacuum spacing between graphene and MoS2. In the (5×5)-
graphene−(4×4)MoS2 heterojunction, φ0 = 0.418 eV and d =
1.26 Å; while φ0 = −0.311 eV and d = 1.29 Å in the
(4×4)graphene−(3×3)MoS2 heterojunction. Considering the
interfacial spacing between graphene and MoS2 D ∼ 3.3 Å, the
S atomic radius rs ∼ 1.04 Å and the C atomic radius rc ∼ 0.77 Å,
the effective vacuum spacing should be close to (D − rs − rc)
≃1.5 Å. Our fitting result, d∼ 1.3 Å, is in good agreement with
the estimated value (1.5 Å). Although the effective vacuum
spacing is insensitive to the stretching of graphene or MoS2, the
constant φ0 in eq 1 can be greatly changed by stretching. It
directly leads to the dependence of the Schottky barrier on
stretching.
The work function,34 which can be measured in experiment,
is also discussed. It is linear with the applied electric field.34
Note that positive electric field is from graphene to MoS2 in our
models. Both the work functions of graphene surface and MoS2
surface can be fitted as ϕW = ϕ0 + γeE, where ϕ0 is the work
function for the heterostructure without electric field, and γ is a
coefficient that is negative for graphene surface and positive for
MoS2 surface. In the (5×5)graphene−(4×4)MoS2 hetero-
junction, ϕ0 is about 4.891 eV; the coefficient γ is about
−3.943 and 5.375 Å for graphene and the MoS2 surface,
respectively. As for the (4×4)graphene−(3×3)MoS2 hetero-
junction, ϕ0 = 4.816 eV; γ = −4.805 Å for the graphene surface
and γ = 4.058 Å for the MoS2 surface.
The bandgap of MoS2, which is the energy difference
between the CBM and VBM of MoS2, is marked as ΔE in
Figure 3b,c. Although the electric field can be used to adjust the
Schottky barrier, the work function and the charge transfer
between graphene and MoS2, it has little influence on the
bandgap of MoS 2 . In the (5×5)graphene−(4×4)MoS 2
heterojunction (Figure 3b), the bandgap ΔE ≈ 1.42 eV;
while it is about 0.8 eV in the (4×4)graphene−(3×3)MoS2
heterojunction (Figure 3c) due to the stretching of MoS2. Since
molybdenum disulfide has high mechanical flexibility,63
stretching may be an effective measure to adjust the band
structure of MoS2 and the electronic properties of graphene−
MoS2 heterojunction in practice.
In our graphene-MoS2 models, the bandgap of MoS2 is
almost unchanged by graphene. The analysis of the bandgap of
MoS2 was carried out in MoS2 monolayer. In order to further
analyze the influence of strain on the bandgap of monolayer
MoS2, we constructed the MoS2 unit cell as shown in Figures
1(e) and 1(f). The lattice constant is denoted as a, and the S−S
layer spacing is denoted as ds. Since the nature of the energy
DOI: 10.1021/acs.jpclett.5b01233
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bandgap would be changed from direct to indirect for an Therefore, the equilibrium S−S spacing should have the
applied tensile strain,64,65 both the direct and indirect bandgaps following dependence on the lattice constant:
are considered in the following. With the lattice constant of ⎡
3.193 Å, the equilibrium S−S spacing deq ds0 − dseq a − a0 ⎛ a − a 0 ⎞2 ⎤
s = 3.064 Å, the direct
bandgap at K point66,67 ΔEK = 1.594 eV and the ΓK indirect = c0 + c ⎢λ1′ − λ 2′⎜ ⎟⎥
ds0 ⎢⎣ a0 ⎝ a0 ⎠ ⎥⎦
bandgap65,67 ΔE = 1.426 eV. (4)
Figure 4a shows the indirect bandgaps with different lattice where c0 and c are constants. The fitted values show that c0 =
constants and S−S layer spacing. When the lattice constant a is 2.96 × 10−5 and c = 0.064. Since c0 ≪ 1, the formula can be
simplified as
⎡ ⎛ a − a 0 ⎞2 ⎤
ds0 − dseq a − a0
= c ⎢λ1′ − λ 2′⎜ ⎟⎥
ds0 ⎢⎣ a0 ⎝ a0 ⎠ ⎥⎦ (5)
Take eq 5 into eq 3, the ΓK indirect bandgap at equilibrium,
⎡ ⎛ a − a 0 ⎞2 ⎤
a − a0
ΔE eq = ⎢1 − 17.7 × + 55.73 × ⎜ ⎟ ⎥ΔE0
⎢⎣ a0 ⎝ a0 ⎠ ⎥⎦
(6)
It can also be equally expressed in the equilibrium S−S spacing:
⎡ d − dseq ⎤
ΔE eq = ⎢1 − 23.11 × s0 ⎥ΔE0
⎣ ds0 ⎦ (7)
Similarly, the linear relationship in Figure 4b suggests the direct
bandgap at the K point can be fitted by the fitting formula:
ΔE K0 − ΔE K a − a0 ⎛ a − a 0 ⎞2 d − ds
= λ 0 + λ1 − λ 2⎜ ⎟ + η s0
ΔE K0 a0 ⎝ a0 ⎠ ds0
(8)
Figure 4. (a) The ΓK indirect bandgap of MoS2 (ΔE). (b) The direct where ΔEK0 = 1.594 eV. The fitted values show that λ0 =
bandgap of MoS2 at the K point (ΔEK). The bandgaps at equilibrium
−0.003, λ1 = 5.68, λ2 = 17.88, and η = 1.62. Since |λ0| ≪ 1, the
S−S spacing (deqs ) are marked in green hexagon. (c) The p-component
of the VBM and the CBM of MoS2. (d) The d-component of the VBM direct bandgap at the K point ΔEK can be simplified as
and the CBM of MoS2. In the unit cell of MoS2 (Figure 1e,f), the ⎡ ⎛ a − a 0 ⎞2 ⎤
a − a0 d − ds ⎥
lattice constant is denoted as a, the constant a0 = 3.193 Å, and the S−S ΔE K = ⎢1 − λ1 + λ 2⎜ ⎟ − η s0 ΔE K0
spacing is denoted as ds. ⎢⎣ a0 ⎝ a0 ⎠ ds0 ⎥⎦
(9)
At equilibrium, considering the S−S spacing dependence on the
fixed, the indirect bandgap ΔE is linearly dependent on the S−S lattice constant, eq 5, it can be further simplified as
spacing ds. Based on this phenomenon, the indirect bandgap
can be fitted by the fitting formula: ⎡ ⎛ a − a 0 ⎞2 ⎤
⎢ a − a0
ΔE Keq = 1 − 6.92 × + 21.79 × ⎜ ⎟ ⎥Δ
ΔE0 − ΔE a − a0 ⎛ a − a 0 ⎞2 d − ds ⎢⎣ a0 ⎝ a0 ⎠ ⎥⎦
= λ 0′ + λ1′ − λ 2′⎜ ⎟ + η′ s0
ΔE0 a0 ⎝ a0 ⎠ ds0
(2)
E K0 (10)
where a0 = 3.193 Å, ds0 = 3.064 Å, and ΔE0 = 1.426 eV. The Comparing eq 10 with eq 6, the direct and indirect bandgaps at
fitted values show that λ′0 = −0.006, λ′1 = 11.97, λ′2 = 37.69, and equilibrium have a simply linear relationship:
η′ = 7.48. Since the constant |λ′0| ≪ 1, it can be neglected. ΔE Keq = 0.44 × ΔE eq + 0.97 eV (11)
Therefore, the ΓK indirect bandgap ΔE can be simplified as
⎡ ⎤ The above equations are in excellent agreement with our first-
a − a0 ⎛ a − a 0 ⎞2 d − ds ⎥ principles calculations. The lower bound of the bandgap for
⎢
ΔE = 1 − λ1′ + λ 2′⎜ ⎟ − η′ s0 ΔE0
⎢⎣ a0 ⎝ a0 ⎠ ds0 ⎥⎦ which the single-layer MoS2 remains as a direct bandgap
semiconductor is about 1.72 eV, which is about 1.68 eV in ref
(3) 65. It was also reported that single-layer MoS2 turns into metal
Although the quadratic component [(a − a0)/a0]2 ≪ (a − a0)/ at a biaxial tensile strain of 9% in refs 64 and 65. Note that the
a0 for a small tensile strain (<10%), its coefficient λ′2 = 37.69 ≫ lattice constant of unstrained MoS2 is set to be 3.16 Å in refs 64
1, its influence on the bandgap should not be neglected. The and 65, while it is 3.193 Å (a0) in this work. The indirect
fitting formula also suggests that the indirect bandgap is bandgap from eq 6 would be negative, suggesting single-layer
sensitively dependent on the lattice constant and the S−S layer MoS2 turns into metal when 7.4% < (a − a0)/a0 < 24.4%
spacing. (3.428 Å < a < 3.972 Å). Moreover, the direct bandgap from eq
At equilibrium, the indirect bandgap is also linearly 10 is positive, and it would be larger than the indirect bandgap
dependent on the S−S spacing as shown in Figure 4a. when −1.1% < (a − a0)/a0 < 32.9% (3.157 Å < a < 4.244 Å).
3272 DOI: 10.1021/acs.jpclett.5b01233
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The Journal of Physical Chemistry Letters
In experiment,68 the exciton absorption peak energy of
monolayer MoS2, which is associated with the direct bandgap
transitions around the K point, linearly decreases with the
increase of strain for the relatively small strains (<1%). This
may suggest the linear dependence of the direct bandgap on
strain when the strain is relatively small (<1%). In fact, the
quadratic components in eq 10 and eq 6 can be neglected for
the relatively small strains (<1%). Therefore, the linear
dependence on strain can be obtained. According to our
equations, the bandgaps of MoS2 with different lattice constants
can be obtained. Some results deduced from the equations are
listed in Table 1. They are consistent with the results reported
Table 1. Bandgaps of MoS2 at Equilibrium with Different
Lattice Constantsa
a deq
s d*s ΔEeq ΔEeq
K ΔE* ref
3.122 3.120 3.116 2.03 1.86 2.03/1.79 69
3.130 3.110 3.120 1.96 1.83 1.86 70
3.150 3.097 −− 1.78 1.75 1.74 71
3.160 3.089 −− 1.70 1.71 1.70/1.78 66, 72
3.193 3.064 3.134 1.43 1.59 1.66 59, 73
a for Science and Technology (National Projects and Arts Base
The lattice constant a and the equilibrium S−S spacing deq s are in the
unit of Å. The equilibrium S−S spacing is deduced from eq 5. The S−
S spacing reported in the references is denoted as ds* in units of Å. The
equilibrium indirect bandgap ΔEeq and the equilibrium direct bandgap
ΔEeq
K are deduced from eq 6 and eq 10, respectively. The bandgaps
reported in the references are denoted as ΔE*. All the bandgaps are in
units of eV.
in refs 66 and 69−72, except for the results with a = 3.193 Å in
refs 59 and 73 due to the relatively large difference in the
equilibrium S−S spacing.
Although the bandgap of MoS2 is sensitively dependent on
the lattice constant and the S−S spacing, the state components
of VBM and CBM are hardly changed by strain. As shown in
Figure 4c,d, the d-states of Mo are dominant in VBM; while the
p-component is comparable with the d-component in CBM.
With the increase of lattice constant, the d-component (p-
component) would be slightly enlarged (decreased) in both
VBM and CBM. It may be related to the change in bandgap.
However, the slight change in state components makes it seem
impossible to well understand the large change in the bandgap
of MoS2 under tension.
In summary, we investigated the electronic structures of
graphene−MoS2 heterojunction under tension and external
electric field. The (5×5)graphene−(4×4)MoS2 heterojunction
is a semiconductor with 3.8% strain of graphene, while
electrons transfer from graphene to MoS2 in the (4×4)-
graphene−(3×3)MoS2 heterojunction with 2.7% strain of
MoS2. Semiconductor−metal transition can be realized by the
stretching of MoS2 in the graphene-MoS2 heterojunction. The
charge transfer, the Schottky barrier, and the work function can
also be controlled by external electric field. From our first-
principles calculations, the Schottky barrier is linearly depend-
ent on the electric field intensity with an effective vacuum
spacing of 1.3 Å, and the work function is also linear with the
applied electric field. Although the electric field can be used to
adjust the Schottky barrier, the work function, and the charge
transfer, it has little influence on the bandgap of MoS2. Both the
direct and indirect bandgaps of MoS2 are sensitively dependent
on the lattice constant and the S−S spacing. Interestingly, the
direct bandgap has a linear relationship with the indirect
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bandgap at equilibrium. According to our fitting formulas, the
bandgaps of MoS2 with strains can be obtained. Stretching may
be an effective measure to adjust the band structure of MoS2
and the electronic properties of the graphene−MoS 2
heterojunction in practice.
■
AUTHOR INFORMATION
Corresponding Author
*E-mail: lizyusst@gmail.com.
Notes
The authors declare no competing financial interest.
■ ACKNOWLEDGMENTS
This work was supported by the National Natural Science
Foundation of China under grant No. 11204178, the Hujiang
Foundation of China (B14004), and the Shanghai Young
College Teachers Training Program under Grant No. slg11030.
The computational resources utilized in this research were
provided by the Shanghai Supercomputer Center. The authors
also acknowledge the support from the University of Shanghai
Training Program) under Grant No. 12XGQ01.
■
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