Vacuum 168 (2019) 108805

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

Strain dependent electronic structure and optical properties tuning of InN/ T

PtX2 (X=S, Se) van der waals heterostructures
Jiangtao Liua, Hao Liua, Aixia Zhanga, Jianli Wanga,b,*, Gang Tanga, Junting Zhanga,
Dongmei Baic,**
a
School of Physics, China University of Mining and Technology, Xuzhou, 221116, China
b
National Lab of Solid State Microstructures, Nanjing University, Nanjing, 210093, China
c
School of Mathematics, China University of Mining and Technology, Xuzhou, 221116, China

A R T I C LE I N FO A B S T R A C T

Keywords: Van der Waals heterostructures have attracted increasing attentions due to their great potential for applications
Van der waals heterostructures in next-generation electronic and optoelectronic devices. In this work, the effects of biaxial strains on the
Electronic structure electronic and optical properties of InN/PtX2 (X = S, Se) van der Waals heterostructures are investigated by first-
Optical properties principle calculations. Different atomic stacking methods are considered for InN/PtX2 (X = S, Se) hetero-
Biaxial strains
structures. The stable InN/PtX2 (X = S, Se) heterostructures presents an indirect band gap and a type II band
alignment with larger band offsets, and they have an indirect band gap of 0.953 eV and 1.325 eV, respectively,
which is advantageous to efficient carrier separation and solar conversion. The compress strain induces semi-
conductor–metal transition in the InN/PtX2 (X = S, Se) heterostructures. Moreover, the InN/PtX2 (X = S, Se)
heterostructures have appreciable optical absorption from the visible light to the ultraviolet light. The electronic
and optical properties of InN/PtX2 (X = S, Se) heterostructures can be modulated by using biaxial strains.

1. Introduction
Ultrathin materials have attracted great attention in nano and op-
toelectronic devices due to their unique properties [1–6]. The two-di-
mensional (2D) materials are firmly bonded by a covalent bond, and the
layer is bonded with a weak van der Waals force, and thus is easily
peeled off. 2D materials such as silicene [7], black phosphorene [8],
transition metal dichalcogenides (TMDs) [9], and hexagonal boron ni-
tride [10] have been synthesized and predicted theoretically. The
atomic-level 2D semiconductors present a special and fascinating
property compared to their larger number of parent compounds and
bring new breakthroughs in nanomaterial science [11]. TMDs have
different energy band structures, such as metals, semiconductors, and
insulators [12]. Moreover, these materials show excellent electrical and
optoelectronic performance, and have great potential for future pho-
todetection and logic circuits [13]. PtX2 (X = S, Se) monolayers have
been widely studied as a member of TMDs family in recent years
[14,15], which can be synthesized by depositing S (Se) atoms directly
on the Pt substrate [16,17], and 2D Pt-based chalcogenide has received
extensive attention [18]. Meanwhile, single and multilayer allotropes of
the III-V compounds are promising materials for the development of the
novel devices [19]. Singh et al. have theoretically studied the stability,
electronic, and optical properties of 2D InN [20]. The various nanos-
tructured InN materials have been synthesized in experiments [21,22].
Monolayer InN is a direct bandgap semiconductor with a significant
bandgap [1,23], the same outstanding characteristics as graphene and
the direct band gap characteristics make it possible to be a promising
candidate for future electronic devices.
However, single 2D material has certain limitations in its applica-
tion. For example, charge traps between insulating layers and graphene
or TMDs can seriously affect the appearance of superior electrical
properties [24]. 2D material heterojunctions are formed by 2D mate-
rials through in-plane splicing or inter-layer stacking [25,26], which is
different to a superlattice structure and involves the vacuum [27,28].
The in-plane heterojunction of 2D materials can realize the special
transport behavior of carriers in the region, and the inter-layer quantum
coupling effect in the vertical heterojunction can lead to novel physical
properties, and the electronic properties of the device can be modulated
by adjusting the interface of the heterostructure [29]. The hetero-
structures and interfaces of semiconductor materials play an important
role in electronic and photonic nanodevices [30]. Xia et al. have sys-
tematically studied the electronic structures, optical and transport

*
Corresponding author. School of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
**
Corresponding author.
E-mail addresses: jlwang@cumt.edu.cn (J. Wang), dmbai@cumt.edu.cn (D. Bai).

https://doi.org/10.1016/j.vacuum.2019.108805
Received 25 March 2019; Received in revised form 4 July 2019; Accepted 5 July 2019
Available online 06 July 2019
0042-207X/ © 2019 Elsevier Ltd. All rights reserved.
J. Liu, et al.
properties of GeSe/SnS heterobilayer [31]. InN and GaN/InN mono-
layer have been investigated on ZnO (000‾ 1 ) and ZnO (0001) [32].
Wafer-scale fabricated 2D PtS2/PtSe2 heterojunctions for efficient and
broadband photodetection [33]. Stacking 2D materials into van der
Waals heterostructures provides an effective way to design new artifi-
cial materials with special properties. The InN and PtX2 (X = S, Se)
monolayers have very close lattice constant, which makes it possible to
form stable heterostructures and possesses interesting electronic prop-
erties. The microstructure and physical properties of InN/PtX2 (X = S,
Se) heterostructures could be interested in more detailed experiments,
which is difficult to make an accurate determination in the experiment.
Such first-principles calculations can form the foundation for realistic
simulations of the complex heterointerface at the atomic level [34]. In
this work, we consider different stacking methods for InN/PtX2 (X = S,
Se) heterostructures, the electronic and optical properties of InN/PtX2
(X = S, Se) heterostructures, including projected band structure, band
alignment, charge distribution and transfer, and absorption spectrum
are studied. In addition, the regulation of biaxial strains on electronic
and optical properties are studied in the stable InN/PtX2 (X = S, Se)
heterostructures. Our work is full of significance for the realization of
nanoelectronics and optoelectronic devices.
2. Methodology
All first-principles calculations in the work are based on density
functional theory by using the Vienna Ab-initio Simulation Package
[35]. Projector-augmented-wave potentials are used to account for
electron–ion interactions [36]. The generalized gradient approximation
with the Perdew-Burke-Ernzerhofer is adopted for the electron ex-
change and correlation [37]. The Heyd–Scuseria–Ernzerhof (HSE06)
hybrid functional is used to give an accurate band structure [38]. The
weak dispersion force is described by using the DFT-D3 correction
proposed by Grime [39]. For the geometric optimization and electronic
properties calculations, the Brillouin region is sampled using
13 × 13 × 1 k points. The plane-wave energy cutoff is set as 500 eV. All
structures are relaxed until the residual force and total energy of ion
relaxation converging on each atom are less than 0.01 eV/Å and
10−5 eV, respectively. The 2D crystal structure with a vacuum layer
greater than 15 Å is constructed to prevent spurious interactions. The
phonon frequency calculations is performed in a supercell (3 × 3 × 1)
using the finite displacement method by the PHONOPY code [40].
The binding energy is a characteristic of the stability of the InN/
PtX2 (X = S, Se) heterostructure, which is defined as:
Eb = EInN / PtX2 − EInN − EPtX2,
where Eb represents binding energy, EInN , EPtX2 , and EInN / PtX2 are the
total energy of InN and PtX2 (X = S, Se) monolayers, and InN/PtX2
(X = S, Se) heterostructures, respectively.
3. Results and discussion
3.1. Structural parameters and stability
We first calculate atomic structure and electronic properties of the
InN and PtX2 (X = S, Se) monolayers. The lattice constant a, the bond
length b, buckling parameters h, and band gaps Eg are presented in
Table 1. Since the lattice constants between the monolayer InN and PtS2
(PtSe2) are very close, the unit cell of the InN/PtX2 (X = S, Se) het-
erostructure contains 5 atoms, which results in an excellent lattice
match. The lattice mismatch InN/PtX2 (X = S, Se) heterostructures are
0.7% and 3.7%, respectively, which is beneficial to the formation of
InN/PtX2 (X = S, Se) heterostructures. We here only consider the six
possible high-symmetry InN/PtX2 (X = S, Se) heterostructures as shown
Fig. 1, the optimized structural parameters, binding energy Eb , and
band gaps are also shown in Table 1. The results show that the lattice
constant of the six InN/PtX2 (X = S, Se) heterostructures are between
2
Vacuum 168 (2019) 108805
the lattice constant of the two monolayers after complete relaxation.
The results indicate that InN/PtX2 (X = S, Se)–V6 is the most stable
stacking among our examined InN/PtX2 (X = S, Se) heterostructures
(hereinafter referred to as InN/PtX2 (X = S, Se) heterostructures). The
lattice optimized constant, interlayer distance, and binding energy of
InN/PtS2 (InN/PtSe2) heterostructures are 3.589 Å (3.663 Å ), 2.899 Å
(3.018 Å) , and −0.363 eV (−0.288 eV) per unit, respectively, which
are comparable to other heterostructures systems [29]. We calculated
the phonon spectrum of the InN/PtX2 (X = S, Se) heterostructures to
determine their dynamic stability as shown in Fig. 2 (a) and (b). In
addition to the lateral acoustic mode near the Γ point, all phonon modes
of the InN/PtX2 (X = S, Se) heterostructures have positive frequency
mode. The negative frequency is the results of phonon softening [23],
and the results indicate the dynamic stability of the InN/PtX2 (X = S,
Se) heterostructures. The binding energy of InN/PtX2 (X = S, Se) het-
erostructures under different interlayer distance are shown in Fig. 2 (c),
a more negative binding energy indicates more stable structure.
3.2. Electronic properties
In order to better understand the electronic properties of the InN/
PtX2 (X = S, Se) heterostructure system, the band structures of InN,
PtS2, and PtSe2 monolayers are calculated using HSE and HSE + SOC
(Spin-orbit coupling) function in Fig. 3. InN monolayer is a direct
bandgap semiconductor with 1.623 (1.595) eV using HSE and
HSE + SOC function, respectively, both the valence band maximum
(VBM) and conduction band minimum (CBM) appear at Γ point [1].
PtS2 monolayer is an indirect bandgap semiconductor with 2.596
(2.590) eV, the VBM appears at between Γ and K points, and CBM lo-
cates between Γ and M point [41]. PtSe2 monolayer is an indirect
bandgap semiconductor with 1.905 (1.725) eV, the VBM appears at Γ
points, and CBM locates between Γ and M point [41]. When the SOC is
adopted, the results show that the SOC has little effects on the band gap
of InN and PtS2 monolayers, but has a significant effect on PtSe2
monolayer, the decrease of the band gap means the CBM towards low
energy due to the SOC effects on the conduction band. The projected
density of states (PDOS) of InN monolayer indicates that VBM is mainly
composed of N-2p, and CBM is mainly composed of In-4s and N-2s
orbitals. For PtS2 and PtSe2 monolayers, both the VBM and CBM mainly
originate from Pt-5d and S-3p (Se-4p) orbitals. We consider the biaxial
strain effects on the InN and PtX2 (X = S, Se) isolated monolayers,
variation of the band gap as a function of biaxial strain as shown in
Fig. 3(d–f). For InN monolayer, the reduction in lattice parameters re-
sults in greater overlap between the N-2p and In-4s orbits near the
Fermi level, which results in an increase in the band gap. The main
contribution of the N-2p orbital at Γ(K) ensures that the direct (ΔΓ) and
indirect (ΔKΓ) band gaps increase (decrease) simultaneously as the
strain changes. The results show that certain strain values can lead to
direct and indirect gap transitions. For PtS2 and PtSe2 monolayers,
strain can lead to VBM transfer to different high symmetry positions, all
band gaps first increases, and then decreases from compressive strain to
tensile strain. These results indicate that strain caused by placing a
monolayer on top of other does not significantly change the order of the
gaps.
The projected band structure and density of state (DOS) of InN/PtX2
(X = S, Se) heterostructure are indicated in Fig. 4 (a) and (c). The InN/
PtS2 (InN/PtSe2) heterostructures exhibits a semiconductor indirect
band gap of 0.976 eV (0.953 eV) and 1.362 eV (1.325 eV) using HSE
and HSE + SOC function, respectively, in which the InN/PtX2 (X = S,
Se) heterostructures VBM appears at Γ points and the CBM locates be-
tween Γ and M point. The VBM and CBM are contributed by InN
monolayer and PtX2 (X = S, Se) monolayers, respectively. The top va-
lence band in the InN/PtX2 (X = S, Se) heterostructures are mainly
originates from N atoms, and bottom conduction band originates from
Pt and S (Se) atoms. The projected band structures also indicate that the
excited electrons and holes are confined to different layers, resulting in
J. Liu, et al. Vacuum 168 (2019) 108805

Table 1
The lattice constant a (Å), bond length b (Å), buckling parameters h (Å), interlayer distance d (Å) for InN/PtX2 (X = S, Se) heterostructures, binding energy Eb (eV ) ,
and band gaps Eg (eV ) with HSE06 and HSE06 + SOC.

Name a bN − In bX − Pt d h Eb EgHSE06 EgHSE 06 + SOC

InN 3.590 [23] 2.073 [23] – – – – 1.623 [1] 1.595

PtS2 3.565 [15,41] – 2.402 [41] – 2.475 – 2.596 [41] 2.590 [41]
PtSe2 3.729 [15,41] – 2.528 [41] – 2.648 – 1.905 [41] 1.725 [41]
InN/PtS2–V1 3.578 2.073 2.395 3.451 2.464 −0.205 1.212 1.211
InN/PtS2–V2 3.575 2.066 2.401 3.420 2.466 −0.227 1.274 1.273
InN/PtS2–V3 3.577 2.066 2.405 3.016 2.459 −0.304 1.157 1.152
InN/PtS2–V4 3.585 2.072 2.400 2.967 2.445 −0.338 0.801 0.783
InN/PtS2–V5 3.581 2.068 2.403 2.876 2.457 −0.341 1.400 1.391
InN/PtS2–V6 3.589 2.073 2.412 2.899 2.440 −0.365 0.976 0.953
InN/PtSe2–V1 3.645 2.105 2.513 3.466 2.746 −0.172 1.616 1.536
InN/PtSe2–V2 3.647 2.106 2.514 3.433 2.746 −0.182 1.614 1.508
InN/PtSe2–V3 3.648 2.117 2.515 3.077 2.739 −0.255 1.478 1.470
InN/PtSe2–V4 3.658 2.112 2.506 3.072 2.722 −0.275 1.157 1.142
InN/PtSe2–V5 3.658 2.112 2.518 2.911 2.726 −0.281 1.489 1.465
InN/PtSe2–V6 3.663 2.115 2.522 3.018 2.712 −0.288 1.362 1.325

the formation of spatial indirect excitons, the localization of electrons
and holes promote efficient separation of photogenerated holes and
electrons, making electrons and holes more easily collected. This is
consistent with previous studies on van der Waals heterostructures
[31]. The band alignments of InN/PtX2 (X = S, Se) heterostructures are
calculated by using the vacuum level as reference in Fig. 4 (b) and (d),
which is extremely meaningful in designing devices and new materials.
InN and PtX2 (X = S, Se) monolayers form a type II heterostructures
with a work function ϕ of 5.19 eV and 5.24 eV, respectively
(ϕ = Evac − EF , Evac represents vacuum level, and EF is the Fermi level).
The band offsets is also an important parameter in optoelectronic de-
vice applications, the results show that the InN/PtS2 heterostructure
has a larger band offsets than InN/PtSe2 heterostructure. The larger
conduction band offsets (CBO) (1.07 eV and 0.69 eV) and valence band
offsets (VBO) (1.86 eV and 0.58 eV) of InN/PtX2 (X = S, Se) hetero-
structures can drive electrons tend to shift from the conduction band of
InN monolayer to the conduction band of PtX2 (X = S, Se) monolayers,
and the holes are transferred from the valence band of PtX2 (X = S, Se)
monolayers to the valence band of InN monolayer, respectively.
Therefore, the effective separation of photogenerated electrons and
holes at the InN/PtX2 (X = S, Se) van der Waals heterointerfaces are
promoted by the band offsets. These features include Type II band
alignments and larger band offsets, provide the potential for InN/PtX2
(X = S, Se) heterostructures to form high efficiency solar cells in which

Fig. 1. Top view and side view of InN/PtX2 (X = S, Se) heterostructures. The In and N atoms are located at hollow, top, and bridge positions with respect to the PtX2
(X = S, Se) monolayers.

3
J. Liu, et al.
Fig. 2. Phonon spectrum of (a) InN/PtS2 and (b) InN/PtSe2 heterostructures, (c) the binding energy of InN/PtX2 (X = S, Se) heterostructures system as a function of
interlayer distance.
InN is used as an electron donor and PtX2 (X = S, Se) is used as an
electron acceptor.
The band structure of InN/PtX2 (X = S, Se) heterostructures are
studied under biaxial strains. The strain can be simulated by defining
ε = (a-a0)/a0 × 100%, where a0 is the optimized strain-free lattice
constant, and ε > 0 (ε < 0) represents the tensile strain (compressive
strain). The band structures of InN/PtX2 (X = S, Se) heterostructures
under different biaxial strains are plotted in Fig. 5 (a) and (b), respec-
tively. For InN/PtX2 (X = S, Se) heterostructures under compressive
strains, the VBM remains at the Γ point. The CBM first locates between
Γ and M point, when the InN/PtX2 (X = S, Se) heterostructures are
applied with −4% and −2% strains, respectively, the CBM transfers to
between Γ and K point. The top valence band near the K and M points
gradually moves away from the Fermi level with the compressive strain
increasing. For InN/PtX2 (X = S, Se) heterostructures under tensile
strains, the CBM remains locates between Γ and M point. The VBM first
locates between Γ point, when the InN/PtX2 (X = S, Se) hetero-
structures are applied with 4% and 2% strains, respectively, the VBM
are transferred to M point. The band gaps of InN/PtX2 (X = S, Se)
heterostructures under different strains are shown in Fig. 5 (c), the band
gaps first increases and then decreases from compressive strains to
tensile strains. When the InN/PtX2 (X = S, Se) heterostructures are
applied with −6% and −8% compressive strains, respectively, the
band gaps becomes zero, and a semiconductor-metal transition occurs.
The band structures of InN/PtX2 (X = S, Se) heterostructures can be
modulated effectively by biaxial strains, the InN/PtX2 (X = S, Se) het-
erostructures always maintains a type II band alignments under dif-
ferent biaxial strains, which provides opportunities for the application
of nanoelectronic devices.
We study the charge transfer to better understand the physical
mechanism of electronic properties of InN/PtX2 (X = S, Se) hetero-
structures. Fig. 6 (a) and (b) show the charge density difference, plane-
averaged charge density difference along the z direction, and electro-
static potentials of InN/PtX2 (X = S, Se) heterostructures, respectively.
The charges accumulate and depletion mainly at the InN/PtX2 (X = S,
Se) interfaces. The InN monolayer has a deeper potential than PtX2
(X = S, Se) monolayers in the InN/PtX2 (X = S, Se) heterostructures,
which is caused by difference in the electronegativities between N
(3.04), In (1.78), Pt (2.28), S (2.58), and Se (2.55) atoms. The potential
drop (ΔV ) of the InN/PtX2 (X = S, Se) heterostructures interfaces are
11.12 eV and 12.23 eV. The plane-average charge densities difference of
InN/PtX2 (X = S, Se) heterostructures along the z direction can be de-
scribed as: Δρ (z ) = ρH (z ) − ρInN (z ) − ρPtX2 (z ) , where ρH (z ) , ρInN (z ),
and ρPtX2 (z ) are the plane-averaged charge densities of InN/PtX2 (X = S,
Se) heterostructures, InN monolayer, and PtX2 (X = S, Se) monolayers,
respectively. It is well known that the behavior of charge rearrange-
ment, including charge accumulation (marked in yellow) and depletion
(marked in cyan), which can induce electron polarization and
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Vacuum 168 (2019) 108805
formation of interface dipoles. The interface charge depletion is the
embodiment of the surface charge repulsion effect, which easily leads to
surface orbit rehybridization. We found that 0.074 e (0.056 e) are
transferred from InN monolayer to PtS2 (PtSe2) monolayers by using
Bader charge analysis [42], and the InN monolayer accumulates a po-
sitive charge and the PtX2 (X = S, Se) monolayers accumulates a ne-
gative charge. This implies a built-in electric field across the InN/PtX2
(X = S, Se) interface pointing from InN monolayer to PtX2 monolayers.
The carrier dynamics will be significantly affected by the built-in
electric field, which will block the transfer of electrons and holes, and
the system will eventually balance the diffusion force.
We consider the effect of biaxial strains on the charge rearrange-
ment of InN/PtX2 (X = S, Se) heterostructures interfaces in Fig. 7. The
biaxial strains significantly affects the charge distribution of InN/PtX2
(X = S, Se) heterostructures, the position of the charge distribution
remain unchanged under different strains, the amount of charge
transfer increase with the biaxial strain increasing from compressive
strain to tensile strain. More charge transfer in InN/PtX2 (X = S, Se)
heterostructures indicates stronger interlayer interactions, which is also
related to the modulation of the band gap. Further experimental studies
are also essential for confirming these predictions.
3.3. Optical properties
The optical properties of the InN/PtX2 (X = S, Se) heterostructures
are studied by HSE06 function to explore the potential applications in
optoelectronic devices. We do not include the excitonic effects here.
The absorption coefficient of InN monolayer, PtX2 (X = S, Se) mono-
layers, and InN/PtX2 (X = S, Se) heterostructures are shown in Fig. 8
(a). The absorption coefficient α (ω) can be simulated by defining
1/2
α (ω) = 2 ω [ ε1 (ω)2 + ε2 (ω)2 − ε1 (ω)] , where ω represents the fre-
quency of incident light, ε1 (ω) and ε2 (ω) are real and imaginary parts of
the dielectric constant, respectively. The incident light is perpendicular
to the materal surface, the absorbance plots are significantly different
for the InN monolayer, PtX2 (X = S, Se) monolayers, and InN/PtX2
(X = S, Se) heterostructures. InN monolayer presents two strong ab-
sorption peaks, the first peak EI = 1.62 eV corresponds to Γ-Γ direct
transitions from the VBM to CBM states, and the second peak
EII = 2.17 eV , generated by a direct transition around the Γ point.
Combined with PDOS, two peaks originate from the transition from N p
states to the In s states. For PtS2 monolayer, there are two intense peaks
from 2.5 to 3.5 eV, the first peak EI = 2.95 eV , the second absorption
peaks at EII = 3.3 eV , and two peaks comprised transitions taking place
along the KΓ path. For PtSe2 monolayer, there are two intense peaks
from 2.0 to 3.0 eV, the first peak and the second absorption peaks at
2.30 eV and 2.87 eV, respectively, and two peaks transitions are similar
to PtS2. And the optical absorption peaks of PtX2 (X = S, Se)
J. Liu, et al.
Fig. 3. Band structures and corresponding projected density of states of (a) InN, (b) PtS2, and (c) PtSe2 monolayers using HSE and HSE + SOC function. Variation of
the band gap as a function of biaxial strain as shown in (d-f).
monolayers can be also ascribed to the transition of S (Se) p states to Pt
d states.
For InN/PtS2 heterostructure, the first EI = 2.08 eV peak originates
from direct transitions from the VBM to the bottom conduction band
taking place at Γ point, the second EII = 2.42 eV peak between Γ and M
point. InN/PtSe2 heterostructure possesses similar features compared to
InN/PtS2 heterostructure, especially regarding the bands involved in
the associated optical transitions and their wave vector positions in the
Brillouin region. The first peak EI = 2.03 eV , the second absorption
peaks at EII = 2.59 eV . We can find that the two optical peaks of InN/
PtS2 heterostructure in Fig. 4 originate from the transition from N p
states in the valence band to the Pt d and S p states in the conduction
band. For InN/PtSe2 heterostructure, the optical peaks can be also
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Vacuum 168 (2019) 108805
ascribed to the transition of N p to Pt d states and Se p states.
As the results show, the main advantage of constructing these het-
erostructures is to enhance the optical properties of the separated
monolayers. The InN/PtX2 (X = S, Se) heterostructures exhibits a large
absorption range from visible light (i.e. 1.6–3.1 eV) to ultraviolet light
(i.e. 3.1–12.4 eV), and achieved a light absorption intensity of the order
of 105. Compared with the isolated InN monolayer, the optical ab-
sorption is significantly enhanced in the InN/PtX2 (X = S, Se) hetero-
structures. Although the magnitude of the light absorption intensity of
the InN/PtX2 (X = S, Se) heterostructure is slightly reduced compared
to the corresponding PtX2 (X = S, Se) monolayers, orbital hybridization
between monolayers may result in these changes in light absorption
during the formation of heterostructures due to van der Waals
J. Liu, et al. Vacuum 168 (2019) 108805

Fig. 4. (a) and (c) The projected band structures and total and partial DOS of InN/PtX2 (X = S, Se) heterostructures, respectively, (b) and (d) The band alignments of
InN/PtX2 (X = S, Se) heterostructures, respectively, the vacuum level as reference.

Fig. 5. The top valence band and bottom conduction band structures of (a) InN/PtS2 and (b) InN/PtSe2 heterostructures under biaxial strains, (c) band gaps of InN/
PtX2 (X = S, Se) heterostructures under different biaxial strains.

interactions. Interlayer coupling causes new inter band transitions,
which facilitates optical properties and the narrow band gap of InN/
PtX2 (X = S, Se) heterostructures makes it easier for electrons to be
emitted from the valence band to the conduction band. The InN/PtX2
(X = S, Se) heterostructures has a lower absorption edge than corre-
sponding PtX2 (X = S, Se) monolayers. The effect of biaxial strains on
the optical properties of InN/PtX2 (X = S, Se) heterostructures is dis-
played in Fig. 8 (b) and (c). The absorption edge shifts to lower energy
with the tensile strain increasing. Since the absorption peak is attrib-
uted to the transition between the N p orbital in the VBM and the Pt d
and S (Se) p orbitals in the CBM, the tensile strain causes the Pt d and S
(Se) p orbitals to move towards the Fermi level. This tensile strain-
induced proximity gives rise to the easier optical transition of these two
orbitals. Therefore, biaxial strains can effectively modulate the optical
properties of InN/PtX2 (X = S, Se) heterostructures, which opens up
possibilities for new optoelectronic devices. There is no complete in-
formation regarding the optical properties under biaxial strains, so the
atomistic simulation techniques offer a source of optical knowledge in
advance of experiment.
4. Summary
The electronic and optical properties of InN/PtX2 (X = S, Se) het-
erostructures under biaxial strains are systematically studied by first-

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J. Liu, et al.
Fig. 7. The plane-averaged charge density difference along the z direction of (a) InN/PtS2 and (b) InN/PtSe2 heterostructures under different biaxial strains.
Fig. 8. Optical absorption of the (a) InN monolayer, PtX2 (X = S, Se) monolayers, and InN/PtX2 (X = S, Se) heterostructures, and (b) InN/PtS2 and (c) InN/PtSe2
heterostructures under different biaxial strains.
principle calculations. The stable InN/PtX2 (X = S, Se) heterostructures
present an indirect band gap of 0.953 eV for InN/PtS2 and 1.325 eV for
InN/PtSe2 and a type II band alignment with larger band offsets, which
facilitates separating electrons and holes for efficient photoelectron and
solar conversion due to the staggered gap of the InN/PtX2 (X = S, Se)
heterostructures. The band gaps of the InN/PtX2 (X = S, Se)
7
Vacuum 168 (2019) 108805
Fig. 6. The charge density difference,
plane-averaged charge density difference
along the z direction, and electrostatic po-
tentials of InN/PtX2 (X = S, Se) hetero-
structures, the isosurface value is set to
6 × 10−4 e/Borh−3, yellow and cyan re-
present charge accumulation and depletion,
respectively. (For interpretation of the re-
ferences to colour in this figure legend, the
reader is referred to the Web version of this
article.)
heterostructures can be effectively modulated by biaxial strain, com-
pressive strains can induce semiconductor–metal transitions. Compared
to the pristine monolayers, the InN/PtX2 (X = S, Se) heterostructures
exhibits excellent optical absorption and a large absorption range from
visible light to ultraviolet light, which caused by the interlayer coupling
and orbital hybridization. The excellent ability of the InN/PtX2 (X = S,
J. Liu, et al.
Se) heterostructures to modulate the electronic and optical properties
provides an opportunity for the application of electronic and optoe-
lectronic devices. Moreover, future experimental studies are desired to
confirm these theoretical results.
Acknowledgment
This work has been supported by the Fundamental Research Funds
for the Central Universities under Grant No. JWL194314. We are
grateful to the High Performance Computing Center of China University
of Mining and Technology for the award of CPU hours to accomplish
this work.
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