Physica B 577 (2020) 411809

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Physica B: Physics of Condensed Matter

journal homepage: http://www.elsevier.com/locate/physb

Optoelectronic properties of MoS2-ReS2 and ReS2-MoS2 heterostructures

Muhammad Saeed a, b, Waqar Uddin c, Awais Siddique Saleemi d, Muhammad Hafeez e,
Madiha Kamil f, Irshad Ahmad Mir e, Sunila g, Rooh Ullah h, Shafiq Ur Rehman e, *, Zhu Ling e, **
a
State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang, 330013, PR China
b
College of Nuclear Science and Engineering, East China University of Technology, Nanchang, 330013, PR China
c
Department of Chemistry, Khushal Khan Khattak University, Kharak, Pakistan
d
Institute for Advanced Study, Shenzhen University, Shenzhen, Guangdong, 518060, PR China
e
College of Physics and Optoelectronic Engineering, Shenzhen University, Nanhai Ave. 3688, Shenzhen, Guangdong, 518060, PR China
f
Department of Computer Science, Abdul Wali Khan, University, Mardan, 23200, Pakistan
g
Department of Physics, Balochistan University of Information Technology, Engineering and Management Sciences, Quetta, Pakistan
h
Department of Chemistry, University of Turbat, 92600, Balochistan, Pakistan

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

Keywords: We have investigated the electronic properties of heterostructures MoS2-ReS2 and ReS2-MoS2 with hybrid density
Band structure engineering functional theory. Contrary to the reported work, we found that ReS2 is an indirect band gap semiconductor
Type-I and type-II band alignments material in the 2H phase, in good agreement with experimental work. Furthermore, the calculated charge density
ReS2-MoS2 and MoS2-ReS2 monolayers
profile and weighted bands show that MoS2-ReS2 heterostructures have type-II band alignment whereas ReS2-
heterostructures
Density functional theory
MoS2 have type-I band alignment with indirect band gaps, which are in good agreement with the literature. In
MoS2-ReS2 heterostructures, both electrons and holes were positioned in ReS2 layer in the form of an exciton,
while in ReS2-MoS2 the electrons and holes were located in different layers which separated the electrons and
holes into two different regions. The former heterostructure material is useful to the photovoltaic devices and the
later is for the application of optoelectronic devices.

1. Introduction According to recent experimental reports, only six kinds of MX2/MX2

(MoS2/WS2, MoS2/WSe2, MoS2/MoSe2, WS2/WSe2, MoS2/MoTe2, and
In the recent decays, the discovery of new class of two-dimensional MoSe2/WSe2) monolayer heterostructures were fabricated using me­
(2D) semiconductor monolayer materials such as, MoS2, WS2, MoSe2, chanical transfer techniques or a direct chemical vapor deposition (CVD)
Mo2C, ReS2, ReSe2, W2C, TiS2, SnS2 and ZrS2, has become a hot topic for method, many future novel devices like field effect transistor (FETs) are
the researchers, due to its potential applications in the field of opto­ based on these heterostructure between the two materials [19,20]. On
electronic, energy harvesting, gas sensors, catalysis, field effect tran­ the bases of band alignment, these heterostructures are classified into
sistors and storage devices [1–9]. These nanoscale materials have two types, symmetric (type-I) and staggered (type-II). In type-I band
astonishing behavior such as tunable electronic energy gap, high optical alignment, both the conduction band minimum (CBM) and valence band
absorption, and high mechanical strength, which make them superior in maximum (VBM) of a narrow energy gap material are located in the
the microelectronic industry [10 12]. But for the application to the wide energy gap material illustrated in Fig. 1(a) and (b). Where elec­
photonic and optoelectronic devices, a proper direct band gap material trons and holes in the form of excitons are excited in one material and
is essential. Therefore, scientists are searching for new pathways to tune transfer to the other material across the heterostructure interface. These
the properties of these semiconductor monolayers such as by doping, electrons and holes are afterward recombining in one component of the
strain engineering, staking, and heterostructure to achieve the required heterostructure which enriches the optical properties of the material.
band gap material [13–16]. By introducing heterostructure between the The symmetric Type-I band alignment is most extensively used in certain
two materials, the charge carriers (electrons and holes) can be controlled optical devices e.g., light emitting diodes (LEDs) and in lasers as they
and a desirable optical energy gap material can be achieved [16–18]. provide a way to spatially, confine electrons and holes so that efficient

* Corresponding author.
** Corresponding author.
E-mail addresses: [email protected] (S.U. Rehman), [email protected] (Z. Ling).

https://doi.org/10.1016/j.physb.2019.411809
Received 5 September 2019; Received in revised form 13 October 2019; Accepted 21 October 2019
Available online 25 October 2019
0921-4526/© 2019 Elsevier B.V. All rights reserved.
M. Saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

heterostructure materials for the highly efficient optoelectronic devices

applications.
Further, we will also study structure parameters, band structure,
localizations of electrons and holes in both ReS2/MoS2 and MoS2/ReS2
heterostructures by using a well-known density functional theory (DFT)
approach with GGA-PBE approximation. However, the problem with the
semi-local functionals is that it always gives underestimate band gaps
values and unclear electronic properties; therefore for further confir­
mation of our results we employ hybrid density functional HSE06 cal­
culations [21].

Fig. 1. Description of the Band alignment between two semiconductors a) 2. Methodology

Type-I band alignment (left side) and b) Type-II alignment (Right side).
Density functional theory, Generalized Gradient Approximation
recombination can occur [20]. The type of band alignment where CBM (GGA) with Perdew-Burke-Enzerhof (PBE), calculations was performed
(electrons) and VBM (holes) are not confined to a specific material but in the first step and then their input was used for the HSE06 calculation.
are located in different materials is called type-II band alignment. Plane Wave pseudopotential code Vienna Ab-initio Simulation Package
Type-II band alignment is very useful for photovoltaic and photocatalyst (VASP) was used for these simulations. The Van der Waals interactions
devices, since they allow large band offsets on one side [21–25]. (Grimme’s approach) were considered to optimize the geometries as
Rhenium disulfide (ReS2) monolayer is a new member of 2D semi­ well as to perform further calculations. We first built the bulk structures
conductors, which played a vital role in industries for the application of of MoS2, ReS2 separately in its 2H phase than convert it into pristine
photonic devices [26,27]. Since Rhenium disulfide is a new member of monolayers. To construct the MoS2-ReS2 monolayer heterostructures,
transition metal dichalcogenides (TMDs) family, therefore, it exhibits we insert the monolayer of ReS2 into the MoS2 monolayer lattice and for
many exotic properties i.e., direct band gap, strong in-plane anisotropy the ReS2-MoS2heterostructure we insert MoS2 in the lattice of ReS2
and weak interlayer coupling [5,27]. ReS2 based field effect transistors monolayer. To prevent the interaction between the monolayers a vac­
(FETs) and digital devices showed tremendous electronic performance uum of 20 Å was apply to the c-direction. The structures were relaxed till
[28,29]. The electronic properties of ReS2 are still a big challenge, it has the forces and energy reached to 0.0001 eV/Å with a high plan wave
been reported that it has a direct band gap (1.5eV) in their bulk form and cutoff of 500 eV. A K-mesh of 12 � 12 � 1 was used for the relaxation.
in the monolayer as well [5]. On the other side, S. Horzum claims with
the help of first principle calculations that ReS2 is metal in both 2H and 3. Results and discussion
1T phase [28]. While some other theoretical work has investigated that
it is indirect semiconductor in bulk and in monolayer as well [30]. Since The bulk MoS2 was first to design in its 2H phase, as usually 2D
it is important to clarify the misconception among the researchers about transition metal dichalcogenides exist in two phases i.e. 2H-phase and
their electronic structure before using it in the devices. In the present 1T-phase. MoS2 and ReS2 are found to be energetically stable in its 2H
work, we clarify this inconsistency by using hybrid density functional phase, therefore, we consider their 2H-phase in the present work. Af­
theory (HSE06). On the other hand, MoS2 is one of the most studied terward, we apply a vacuum of 20 Å in the c direction to convert this
layer semiconductor material and have a variety of application bulk MoS2 into monolayer and the structures were relaxed. The opti­
including solar cell, blue light emitting diodes, electroluminescent dis­ mized lattice parameters for MoS2 monolayer (a ¼ b ¼ 3.18 Å) and the
plays, and photoluminescence devices, etc. [1,10,15] Moreover, a bond length Mo–S is (2.41 Å) and for ReS2 monolayer lattice parameters
negligible lattice mismatch was found between the lattice parameter of (a ¼ b ¼ 3.16 Å), bond length(Re–S ¼ 2.40 Å) which were in better
MoS2 with ReS2 and (mismatch~0.2%) which makes it more attractive agreement with literature [31,32]. Further, the ReS2 layer was induced
for optoelectronic devices in combination with ReS2. Therefore, exper­ in the MoS2 lattice in such a way that the S atoms of one layer comes on
imentalists have discovered a very recent ReS2/MoS2 monolayer heter­ the top of Mo and Re atoms in the other layer and hence the MoS2-ReS2
ostructure, an indirect band gap semiconductor with type-II band heterostructure were formed with (AA) stacking as shown in Fig. 2(a).
alignment [19]. Similarly, an update experimental report on the van der The lattice parameters for the MoS2-ReS2 are (a ¼ b ¼ 3.16 Å), bond
Waals heterostructure (MoS2/ReS2) formed by monolayer’s of MoS2 and lengths (Mo–S ¼ 2.41 Å, Re–S ¼ 2.41 Å). Where the lattice mismatch
ReS2 has been found in the literature, stated that a type-I band alignment (0.2%) between MoS2 and ReS2 is quite small, therefore, there is no need
exits in such heterostructure with the conduction band minimum and to apply the supercell mechanism to reduce the lattice mismatch.
valence band maximum are situated in the ReS2 layer [20]. This Similarly, the pristine ReS2 monolayer lattice was first created and then
configuration is unlike from the previous reported type-II van der Waals insert the MoS2 monolayer in its lattice by introducing ReS2-MoS2 het­
heterostructures where holes and electrons exist in different layers. The erostructure shown in Fig. 2(b). For ReS2-MoS2 lattice parameter
type-I nature of MoS2-ReS2 monolayer heterostructures is confirmed
with an experiment by photo-carrier dynamics and transient absorption
measurements [20]. 4 (b)
4 (a)
Motivated by the above experimental work in these heterostrutures,
we employ hybrid density functional theory to predict new monolayers 2 2
Energy (eV)
Energy (eV)

ReS2/MoS2 and MoS2/ReS2 heterostructures and their electronic band

structure in 2H phase. Here, we demonstrate type-II band alignment and 0 0
their transition from type-II to type-I band alignment with slightly
different intrinsic electric field environment in these heterostructures. -2 -2
Our main focus will be on recent experimental reports, where they have
successfully achieved type-II and type-I band alignment in these heter­ -4 -4
ostructures [19,20]. We confirm these findings by theoretical in­
K L K L
vestigations and the most important is the type-I alignment, which will
be a new prediction by band structure engineering, which enables the Fig. 2. Band structure of bulk ReS2 with GGA-PBE (a) and HSE06 (b), having
indirect band gap.

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M. Saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

(a ¼ b ¼ 3.15 Å), bond lengths (Mo–S ¼ 2.40 Å, Re–S ¼ 2.41 Å). Further, electronic structure of a material, because it always underestimates the
to understand the relative stability of the ReS2-MoS2 and MoS2-ReS2 band gap value. We also include the Van der Waals interactions in our
heterostructures the binding energy, Eb can be calculated by the differ­ calculation. In contrast to the previous study, we find that the electronic
ence in the total energy of the heterostructure and their components. properties of ReS2 are much more complex than either of the studies
The binding energy formula of ReS2-MoS2 and MoS2-ReS2 hetero­ they claim. Our analysis on the electronic properties shows that bulk
structures can be defined as ReS2 have an indirect band gap of 1.4eV.
In fact, like the three-dimensional (3D) crystalline materials which
Eb ¼ EMoS2 EMoS2 EReS2 (1)
ReS2
exit in hexagonal (wurtzite structure) and in zinc blende (cubic struc­
ture), every 2D materials exist in two phases i.e. 2H-phase and 1T-phase
Eb ¼ EReS2 EReS2 EMoS2 (2)
but ReS2 can be also crystallized in distorted 1T (Td) phase. In the
MoS2

Equation (1) represents MoS2-ReS2 while Equation (2) represents previous work, the researchers consider mostly 1T phase of ReS2 or
ReS2-MoS2 heterostructures. Where EMoS2 ReS2 and EReS2 MoS2 represent distorted 1T with Td symmetry, no attention has been made to the 2H
the total energies of ReS2-MoS2 and MoS2-ReS2 heterostructures per unit phase of ReS2 which is the solution to all the above conflicting results.
cell EMoS2 and EReS2 are the total energies per unit cell of the individual The first principle calculation with the semi-local functional GGA-PBE
layers. The calculated binding energies are 0.31, 0.32, 0.34, and on all the three structures has shown that it is metallic in both 1H-
0.37eV for ReS2, MoS2, MoS2-ReS2 and ReS2-MoS2, respectively. phase and also in 1T phase. Their calculation shows that ReS2 are
Where the negative binding energies of the heterostructures confirm found to be semiconductor only in distorted 1T (Td) structure. However,
that the two heterostructures are energetically stable. The binding en­ the results with 1T phase were recently confirmed by hybrid density
ergy of MoS2-ReS2 is lower than ReS2-MoS2 monolayer heterostructures functional theory and found that it is a semiconductor with direct band
which indicate that the MoS2-ReS2 heterostructure is comparatively gap material [38]. While our calculations are performed in 2H-phase
more stable than ReS2-MoS2. with triclinic symmetry (space group P1) of ReS2 and we also find by
To check the stability of ReS2-MoS2 and MoS2-ReS2 monolayer het­ the HSE06 calculation that ReS2 is an indirect semiconductor material as
erostructures in the terms of electronic charge distribution, the 3D shown in Fig. 3. This single layer crystal structure is already grown in the
charge density was calculated by subtracting the electronic charge of experiment [39]. Our GGA-PBE and HSE06 results show that ReS2
ReS2-MoS2 and MoS2-ReS2 heterostructures from their corresponding monolayer has an indirect band gap of 1.4eV which is a quiet agreement
pristine monolayers i.e. MoS2 and ReS2. Fig. 1(a) shows that there is no with the experiment both the band gap value and its indirect nature [33,
charge transfer at the interface of ReS2-MoS2 and hence the hetero­ 34,39].
structures is less stable because of no strong binding between the two Furthermore, the band structures illustrated in Fig. 4 shows that the
monolayers. On the other hand, the charge density is spread at the heterostructures ReS2-MoS2 and MoS2-ReS2 found to be indirect band
interface for MoS2-ReS2 which confirm strong binding between MoS2 gap semiconductor materials. Normally, the semi-local functional such
and ReS2 and hence MoS2-ReS2 is stable than ReS2-MoS2 hetrostructure. as GGA-PBE underestimates the band gaps; thus, the HSE06 Functional
is adopted as it already demonstrated that HSE06 functional offers more
3.1. Electronic properties precise value of band gap in term of experimental observation [40]. The
band structures presented in Figs. 4 and 5 represent the indirect band
The electronic band structure calculations were performed using gap nature of MoS2-ReS2 and ReS2-MoS2 monolayer heterostructures,
HSE06 functional to study the nature of the energy gap and their direct respectively. The reason for the indirect band gap in these two hetero­
and indirect behavior in ReS2, ReS2-MoS2, and MoS2-ReS2 monolayer structures is due to the ReS2 which have dominated indirect band gap
heterostructure. All direct band gap semiconductor materials including behavior in the bulk part in the 2H-phase. Our results are also in line
their heterostructure can show novelty to the optoelectronic devices. For with the other theoretical work that type-II band alignment often have
the 2D semiconductor materials, the band gap is direct only when their an indirect band gap (see Fig. 6).
thickness is reduced to the monolayer levels because of quantum To understand the physics of different band alignment, localization,
confinement occur at this level. Bulk ReS2 is the only material which has and delocalization of electrons and holes, we further investigate the
a direct band gap in their bulk counterpart as investigated by recent CBM (electrons) and VBM (holes) for both ReS2-MoS2 and MoS2-ReS2
experimental reports and therefore attracts considerable attention [5]. monolayer heterostructures. The CBM and VBM are investigated in the
However, the situation is now uncertain because even more recent term of weighted bands as shown in Fig. 6. In the first part (top) of Fig. 6,
studies of photoluminescence (PL) and reflectivity contrast measure­ it is clear from the weighted band diagram of ReS2-MoS2 heterostructure
ments have reported the observation of an optimal transition in bulk that there is a strong contribution of orbitals to the VBM (holes) and no
ReS2 having indirect character and lower energy than the associated to contribution to the CBM (electrons) mentioned i.e. CBM is unaffected.
the direct [33]. Another report found the value of the band gap is This contribution to the VBM at the L point is due to the d3z2 r2 atomic
1.41eV, lower than the 1.5eV direct optimal transition, however, it is in orbital of molybdenum (Mo). In the second part (bottom) the
good agreement with the energy of the indirect optimal transition,
providing independent confirmations that bulk ReS2 is an indirect band
gap semiconductor and have the same property as other two dimen­
4 (a) 4
(b)
sional semiconductor materials (e.g., MoS2, WSe2, etc) have in their bulk
counterpart [34]. They have reported that ReS2 requires detailed
2 2
research in relation to feasible optoelectronic applications. Other
Energy (eV)
Energy (eV)

experimental and theoretical reported results on the optical and elec­

0
tronic properties of ReS2 have been confirmed that ReS2 is a direct band 0

gap semiconductor material [35–37]. This contradiction among the re­

searchers on electronic structures of bulk and monolayer ReS2 is still
-2 -2

unclear, not only theoretically but also experimentally, this motivates us

that it is necessary to clarify the situation. Thus, to shed light and bring -4
-4
closure to these conflicting results, we first present a thorough analysis
K L L M
of the electronic properties of ReS2 using GGA-PBE approximation and
further confirm by HSE06. In previous theoretical calculations, they Fig. 3. Band structure of ReS2 monolayer with GGA-PBE (a) and HSE06 (b),
have used GGA-PBE functional which cannot calculate the exact having indirect band gap.

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M. Saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

4 (a)
4 (b)

Energy (eV)
2 2

Energy (eV)
0 0

-2 -2

-4 -4

L L
Fig. 4. Band structures of ReS2-MoS2 monolayer hetrostructures GGA-PBE (a) HSE06 (b).

pairs. Since such type of contribution to the CBM and VBM from
4 4 (b) different monolayers gives type-II band alignment nature to the ReS2-
(a)
MoS2 heterostructure. This is also observed experimentally in such type
2 2 of ReS2-MoS2 monolayer heterostructures so our findings are in good
Energy (eV)

Energy (eV)

agreement with the literature [20]. This Type-II band alignment can
0 0 make the charge carriers (electrons) to freely move over the hetero­
structure interface and hence the heterostructure becomes n-type
-2 -2 semiconductor which in turn can be used for the application to the
n-type transistors. Recently, different strategies are adopted to bring the
-4 -4
type-II band alignment in many other different heterostructure mate­
L L rials. For example, the direct evidence of the type-II band alignment in
ZnO-nanorods/Poly(hexylthiophene) heterostructure makes it very
Fig. 5. Band structures of MoS2- ReS2 monolayer hetrostructures GGA-PBE (a) useful for the realization of the underpinned mechanism of the devel­
HSE06 (b). oped optoelectronic devices.24 The formation of type-II band alignment
in novel heterostructures of functionalizing M-xene makes it a potential
candidate for the photocatalytic, photonic and solar energy conversion
[41]. Similarly, many other novel type-II materials have been reported
for different application from optoelectronic to photovoltaic [21–25].
On the other hand, the VBM at the L-point is contributed by the Mo-
d3z2 r2 orbital and the CBM at the same symmetry point is also
contributed by Mo-d3z2 r2 orbital, hence the heterostructures MoS2-ReS2
keeps a type-I band alignment in better agreement with the literature
[20]. In type-I band alignment both CBM and VBM are located in the
same material with the narrower band gap. Electrons and holes excited
in the wide band gap material transfer to the narrow band gap material
in the form of exaction. The quantum confinement of electrons and holes
in the same region facilitates their radiative recombination, which is
desirable in LEDs application [20]. As we have already discussed that
only six kinds of heterostuctures of the monolayer are investigated and
these six kinds of heterostuctures materials have type-II band alignment
[19]. Since the type-I band alignment determination in monolayer het­
erostructure is a unique property which controls the electrons in the thin
monolayers. Such an alignment can provide the hetrostructure a new
way to the application of light emitting devices and to study
electron-hole pairs (excitons) across the van der Waals interface.
Therefore, the researchers using a different technique such as strain
engineering and quantum confinement to bring the type-I band align­
ment to obtain such kind of alignment.

3.2. Charge transfer at the heterostructure interface

During the formation of heterostructures sufficient charge transfer

Fig. 6. Weighted band structure of the ReS2-MoS2 monolayer heterostructure occurs from one component to another due to the difference in elec­
Mo (top row), Re (bottom row) for (a) d3z2-r2 (b) dx2 y2 and (c) dxy. tronegativity of transition metal atoms (Mo, Re) with chalcogen atoms
(S). As sulfur (S) is more electronegative than Mo and Re so they share
contribution to the VBM is mention and no contribution to the CBM i.e their electrons with the transition metals to make a strong covalent bond
the VBM is contributed by the dx2 y2 atomic orbital of rhenium (Re). with Re and Mo. In other words, transition metals are more electro­
Hence, the contribution of Mo-d3z2 r2 and Re-dx2 y2 orbitals to the VBM positive, so there will be a flow of electrons and holes as well in these
and CBM in different layers physically separate electrons and holes semiconductor heterostructures. But for the application to the

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M. Saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

photocatalysis, there should be an effective spatial separation of elec­

trons and holes. Therefore, for the realization of photocatalyst activity
and efficiencies, it is necessary to investigate the charge transfer rate and
localization of electrons and holes in MoS2-ReS2 and ReS2-MoS2 heter­
ostructures. For this purpose, the charge density difference was calcu­
lated as Δρ ¼ ρReS2 MoS2 ρMoS2 ρReS2 , where ρReS2 MoS2 is the total
charge density of the ReS2-MoS2 heterostructure, ρMoS2 and ρReS2 is the
charge density of the pristine MoS2 and ReS2 monolayers respectively.
Similarly, for the other heterostructure, the charge density is Δρ ¼
ρMoS2 ReS2 ρMoS2 ρReS2 i.e. by subtracting the charge density of the
individual monolayers from the charge density of the MoS2-ReS2 het­
erostructure. Fig. 7 shows the spatial charge distribution of MoS2-ReS2
heterostructure. In this heterostructure, the charge density is localized in
the ReS2 layer and no charge flow occurs from ReS2 to MoS2 at the
interface, this effective spatial separation of charge has potential
application to the solar energy harvesting. Secondly, according to an
experimental report if there is a lack of charge transfer at the hetero­
Fig. 8. PDOS for the d orbital of Mo and Re in ReS2-MoS2 Monolayer
structure then there would be type-I band alignment which has potential
heterostructure.
application to the optoelectronic application [20]. Fig. 7 shows the
charge density difference for the ReS2-MoS2 heterostructure. There is a
charge transfer at the interface and the charge are not confined to one
layer such type of distribution occurs in type-II band alignment which is
necessary for the electronic devices like field effect transistor [19]. The
charge transfer at the interface represents a strong bonding between the
two components MoS2 and ReS2 of the heterostructures. The type-II
band alignment in ReS2-MoS2 and type-I band alignment in MoS2-ReS2
are also reported in the literature [19,20].

3.3. Projected density of states analysiss (PDOS)

The projected density of states of transition elements (Mo, Re) having

higher intensities and strong contribution in the conduction band and in
the valence band of ReS2-MoS2 and MoS2-ReS2 heterostructures. The
analysis on PDOS further shows that the transition metals Mo and Re
have a dominant contribution to the CBM and VBM as compared to the Fig. 9. PDOS for the px, py and pz atomic orbital of chalcogen atoms in ReS2-
halogen atoms (S) as shown in Fig. 8. In both heterostructures, the MoS2 Monolayer heterostructure.
transition metals Mo and Re contribute d2x 2-y and d2z 2-r orbitals respec­
tively, to the CBM and VBM and the chalcogen atoms contribute their px
and pz sub atomic orbital. This shows the existence of strong p-d hy­
bridization in both heterostructures. Because of the electronegativity
difference of chalcogen atoms (S) with the transition metals (Mo, Re)
and strong p-d hybridization both heterostructure are considered sta­
ble energetically. However, the chalcogen atoms show different
behavior to the CBM and VBM, for example in MoS2-ReS2 hetero­
structres the highest occupied states are going toward the Fermi level
while the unoccupied states are going away from the Fermi level while
in MoS2-ReS2 the occupied states are moving away from the Fermi level
and unoccupied states are moving toward the Fermi level. So, in the

Fig. 10. PDOS for the d orbital of Mo and Re in MoS2 -ReS2 Monolayer
heterostructure.

MoS2-ReS2 heterostructure the upward band bending occurs and in

MoS2-ReS2 the downward band bending occurs. Thus, we can conclude
that in the band alignments not only the transition metals play a vital
role but also the chalcogen atoms. Secondly, in the conduction band of
ReS2-MoS2 heterostructure, the most electronegative atom S has a sharp
peak with intensity higher than the sharp peak of the S in the conduction
Fig. 7. The charge transfer rate at the hetrostructure interface for MoS2-ReS2
band of MoS2-ReS2 heterostructure. This means that the electrons are
(left side) and MoS2-ReS2 (right side) monolayer hetrostructures.

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M. Saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

Fig. 11. PDOS for the px, py and pz atomic orbital of chalcogen atoms in MoS2 -ReS2 Monolayer heterostructure.

more confined in the ReS2-MoS2 heterostruture than MoS2-ReS2. This is [3] Y. Zhang, T.-R. Chang, B. Zhou, Y.-T. Cui, H. Yan, Z. Liu, et al., Direct observation
of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2,
in line with charge density distribution and also with type-I band
Nat. Nanotechnol. 9 (2014) 111–115.
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bulk ReS2 due to electronic and vibrational decoupling, Nat. Commun. 5 (2014)
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