Physica B 577 (2020) 411809

Contents lists available at ScienceDirect

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,
f e g h e, * e, **
Madiha Kamil , Irshad Ahmad Mir , Sunila , Rooh Ullah , Shafiq Ur Rehman , Zhu Ling
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
Type-I and type-II band alignments functional theory. Contrary to the reported work, we found that ReS2 is an indirect band gap semiconductor
ReS2-MoS2 and MoS2-ReS2 monolayers material in the 2H phase, in good agreement with experimental work. Furthermore, the calculated charge density
heterostructures profile and weighted bands show that MoS2-ReS2 heterostructures have type-II band alignment whereas ReS2-
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

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

* Corresponding author.
** Corresponding author.
E-mail addresses: rehman@szu.edu.cn (S.U. Rehman), zhuling@szu.edu.cn (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.
Fig. 1. Description of the Band alignment between two semiconductors a)
Type-I band alignment (left side) and b) Type-II alignment (Right side).
recombination can occur [20]. The type of band alignment where CBM
(electrons) and VBM (holes) are not confined to a specific material but
are located in different materials is called type-II band alignment.
Type-II band alignment is very useful for photovoltaic and photocatalyst
devices, since they allow large band offsets on one side [21-25].
Rhenium disulfide (ReS2) monolayer is a new member of 2D semi-
conductors, which played a vital role in industries for the application of
photonic devices [26,27]. Since Rhenium disulfide is a new member of
transition metal dichalcogenides (TMDs) family, therefore, it exhibits
many exotic properties i.e., direct band gap, strong in-plane anisotropy
and weak interlayer coupling [5,27]. ReS2 based field effect transistors
(FETs) and digital devices showed tremendous electronic performance
[28,29]. The electronic properties of ReS2 are still a big challenge, it has
been reported that it has a direct band gap (1.5eV) in their bulk form and
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
1T phase [28]. While some other theoretical work has investigated that
it is indirect semiconductor in bulk and in monolayer as well [30]. Since
it is important to clarify the misconception among the researchers about
their electronic structure before using it in the devices. In the present
work, we clarify this inconsistency by using hybrid density functional
theory (HSE06). On the other hand, MoS2 is one of the most studied
layer semiconductor material and have a variety of application
including solar cell, blue light emitting diodes, electroluminescent dis-
plays, and photoluminescence devices, etc. [1,10,15] Moreover, a
negligible lattice mismatch was found between the lattice parameter of
MoS2 with ReS2 and (mismatch-0.2%) which makes it more attractive
for optoelectronic devices in combination with ReS2. Therefore, exper-
imentalists have discovered a very recent ReS2/MoS2 monolayer heter-
ostructure, an indirect band gap semiconductor with type-II band
alignment [19]. Similarly, an update experimental report on the van der
Waals heterostructure (MoS2/ReS2) formed by monolayer's of MoS2 and
ReS2 has been found in the literature, stated that a type-I band alignment
exits in such heterostructure with the conduction band minimum and
valence band maximum are situated in the ReS2 layer [20]. This
configuration is unlike from the previous reported type-II van der Waals
heterostructures where holes and electrons exist in different layers. The
type-I nature of MoS2-ReS2 monolayer heterostructures is confirmed
with an experiment by photo-carrier dynamics and transient absorption
2
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].
2. Methodology
Density functional theory, Generalized Gradient Approximation
(GGA) with Perdew-Burke-Enzerhof (PBE), calculations was performed
in the first step and then their input was used for the HSE06 calculation.
Plane Wave pseudopotential code Vienna Ab-initio Simulation Package
(VASP) was used for these simulations. The Van der Waals interactions
(Grimme's approach) were considered to optimize the geometries as
well as to perform further calculations. We first built the bulk structures
of MoS2, ReS2 separately in its 2H phase than convert it into pristine
monolayers. To construct the MoS2-ReS2 monolayer heterostructures,
we insert the monolayer of ReS2 into the MoS2 monolayer lattice and for
the ReS2-MoS2heterostructure we insert MoS2 in the lattice of ReS2
monolayer. To prevent the interaction between the monolayers a vac-
uum of 20 A was apply to the c-direction. The structures were relaxed till
the forces and energy reached to 0.0001 eV/A with a high plan wave
cutoff of 500 eV. A K-mesh of 12 x 12 x 1 was used for the relaxation.
3. Results and discussion
The bulk MoS2 was first to design in its 2H phase, as usually 2D
transition metal dichalcogenides exist in two phases i.e. 2H-phase and
1T-phase. MoS2 and ReS2 are found to be energetically stable in its 2H
phase, therefore, we consider their 2H-phase in the present work. Af-
terward, we apply a vacuum of 20 A in the c direction to convert this
bulk MoS2 into monolayer and the structures were relaxed. The opti-
mized lattice parameters for MoS2 monolayer (a = b = 3.18 A) and the
bond length Mo-S is (2.41 A) and for ReS2 monolayer lattice parameters
(a = b = 3.16 A), bond length(Re-S = 2.40 A) which were in
better agreement with literature [31,32]. Further, the ReS2 layer was
induced in the MoS2 lattice in such a way that the S atoms of one layer
comes on the top of Mo and Re atoms in the other layer and hence the
MoS2-ReS2 heterostructure were formed with (AA) stacking as shown in
Fig. 2(a). The lattice parameters for the MoS2-ReS2 are (a = b = 3.16
A), bond lengths (Mo-S = 2.41 A, Re-S = 2.41 A). Where the lattice
mismatch (0.2%) between MoS2 and ReS2 is quite small, therefore, there
is no need to apply the supercell mechanism to reduce the lattice
mismatch. Similarly, the pristine ReS2 monolayer lattice was first
created and then insert the MoS2 monolayer in its lattice by introducing
ReS2-MoS2 het- erostructure shown in Fig. 2(b). For ReS2-MoS2
lattice parameter
measurements [20]. heterostructu
res.
4 -2
Motivated by the above
experimental work in these Our main
heterostrutures,
focus will be
we employ hybrid density on recent
Energy (eV)
functional theory to predict new
experimental
monolayers 2 reports,
ReS2/MoS2 and MoS2/ReS2
heterostructures and their where they
electronic band have
structure in 2H phase. Here, we successfully
demonstrate type-II band achieved
alignment and 0 type-II and
their transition from type-II to type-I band
type-I band alignment with
slightly
M. Saeed et Physica B: Physics of Condensed Matter 577 (2020) 411809
al.
alignment in these heter- 4
-4 (b)

Energy (eV)
0

-2

-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 Fig. 2. Band structure of bulk ReS2
structure engineering, which with GGA-PBE (a) and HSE06 (b),
enables the having indirect band gap.

3
M. saeed et al. Physica B: Physics of Condensed Matter 577 (2020) 411809

(a = b = 3.15 A), electronic structure

bond lengths (Mo-S of a material,
= 2.40 A, Re-S = because it always
2.41 A). Further, to underestimates the
understand the band gap value. We
relative stability of also include the Van
the ReS2-MoS2 and der Waals
MoS2-ReS2 interactions in our
heterostructures the calculation. In
binding energy, Eb contrast to the
can be calculated by previous study, we
the differ- find that the
ence in the total electronic
energy of the properties of ReS2
heterostructure and
are much more
their components.
complex than either
The binding energy
of the studies they
formula of ReS2-
claim. Our analysis
MoS2 and MoS2-
on the electronic
ReS2 hetero- properties shows
structures can be that bulk ReS2 have
defined as
an indirect band
Eb = EMoS2 -ReS2 - gap of 1.4eV.
EMoS2 - EReS2 In fact, like the
three-dimensional
(1) (30) crystalline
materials which
exit in hexagonal
(wurtzite structure)
and in zinc blende
(cubic struc- ture),
every 20 materials
exist in two phases
i.e. 2H-phase and
Eb = EReS2 -MoS2 - 1T-phase
EReS2 - EMoS2 b can be also
(2)
u crystallized in
t distorted 1T (Td)
R phase. In the
e
S
2
Equation (1) heterostructures are
represents MoS2- energetically stable.
ReS2 while The binding en-
Equation (2) ergy of MoS2-ReS2 is
represents
lower than ReS2-
ReS2-MoS2
heterostructures. MoS2 monolayer
Where EMos2 -Res2 heterostructures
and ERes2 -Mos2 which indicate that
represent the MoS2-ReS2
the total energies of heterostructure is
ReS2-MoS2 and comparatively more
MoS2-ReS2
heterostructures per stable than ReS2-
unit cell EMos2 and
ERes2 are the total MoS2.
energies per unit To check the
cell of the
individual stability of ReS2-
layers. The MoS2 and MoS2-
calculated binding ReS2 monolayer
energies are -0.31, het-
-0.32, -0.34, and erostructures in the
-0.37eV for ReS2, terms of electronic
MoS2, MoS2-ReS2 charge distribution,
and ReS2-MoS2, the 30 charge
density was
respectively. Where
calculated by
the negative
subtracting the
binding energies of
electronic charge of
the heterostructures
ReS2-MoS2 and
confirm that the
two MoS2-ReS2
heterostructures
fro les tween MoS2 and investigated by
m s ReS2 and hence recent experimental
the sta MoS2-ReS2 is stable reports and
ir ble therefore attracts
than ReS2-MoS2
co be considerable
hetrostructure.
rre ca attention [5].
sp us 3 However, the
on e . situation is now
di of
1 uncertain because
ng no even more recent
pri str
.
studies of
sti on
E photoluminescence
ne g
(PL) and
m bi l
reflectivity contrast
on nd e
measure-
ol in c
ay g ments have
t
er be reported the
r observation of an
s tw o
i.e. ee optimal transition
n in bulk ReS2 having
M n
i indirect character
oS the
2 tw c and lower energy
an o than the associated
d m p to the direct [33].
Re on r Another report
S2. ol o found the value of
Fi ay p the band gap is
ers 1.41eV, lower than
g. e
1( . the 1.5eV direct
r
a) On optimal transition,
t
sh the however, it is in
i
ow oth good agreement
er e
s with the energy of
tha ha s
the indirect
t nd, optimal transition,
the the The electronic
providing
re ch band structure
independent
is arg calculations were
confirmations that
no e performed using
bulk ReS2 is an
ch de HSE06 functional to
nsi study the nature of indirect band
ar
gap semiconductor
ge ty the energy gap and and have the same
tra is their direct and property as other
ns spr two dimen-
indirect behavior in
fer ea ReS2, ReS2-MoS2,
at d and MoS2-ReS2
the at
monolayer
int th
e heterostructure. All
erf
int direct band gap
ac
e erf semiconductor
of ac materials including
Re e their
S2 for heterostructure can
- M show novelty to the
M oS optoelectronic
oS 2- devices. For the 20
2 Re semiconductor
an S2 materials, the band
d wh gap is direct only
he ich when their
nc co thickness is reduced
e nfi to the monolayer
the rm levels because of
he str quantum
ter on confinement occur
o- g at this level. Bulk
str bi ReS2 is the only
uc nd material which has
tur in a direct band gap
es g in their bulk
is be counterpart as
pr th that it is metallic demonstrated that
ev e in both 1H- phase HSE06 functional
io so and also in 1T offers more precise
us lu phase. Their value of band gap in
w ti calculation shows term of
or on that ReS2 are found experimental
k, to to be semiconductor observation [40].
th all only in distorted 1T The
e th (Td) structure. band structures
re e However, the presented in Figs. 4
se ab results with 1T and 5 represent the
ar ov phase were recently indirect band gap
ch e confirmed by hybrid nature of MoS2-
er co density functional
s nf ReS2 and ReS2-
theory and found
co lic MoS2 monolayer
that it is a
ns ti semiconductor with heterostructures,
id ng direct band gap respectively. The
er re material [38]. reason for the
m su While our indirect band gap in
os lts calculations are these two hetero-
tly . performed in 2H- structures is due to
1T Th phase with triclinic the ReS2 which
ph e symmetry (space have dominated
as fir group P1) of ReS2 indirect band gap
e st behavior in the
and we also find
of pr bulk part in the
by the HSE06
Re in 2H-phase. Our
calculation that
S2 ci results are also in
ReS2 is an indirect
or pl line with the other
semiconductor
di e theoretical work
material as shown
st ca that type-II band
in Fig. 3. This single
or lc alignment often
layer crystal
te ul
structure is already have an indirect
d ati
grown in the band gap (see Fig.
1T on
experiment [39]. 6).
wi wi
Our GGA-PBE and To understand
th th
HSE06 results the physics of
Td th
show that ReS2 different band
sy e
se monolayer has an alignment,
m localization, and
mi indirect band gap of
m delocalization of
- 1.4eV which is a
et
lo quiet agreement electrons and holes,
ry
ca with the experiment we further
,
l both the band gap investigate the
no
fu value and its CBM (electrons)
at
nc indirect nature [33, and VBM (holes)
te
ti 3 for both ReS2-MoS2
nt
on 4 and MoS2-ReS2
io ,
n al monolayer
3
ha G heterostructures.
9
s G The CBM and VBM
]
be A- are investigated in
.
en P the term of
Furthermore, the
m B weighted bands as
band structures
ad E shown in Fig. 6. In
illustrated in Fig. 4
e on
shows that the the first part (top) of
to all
heterostructures Fig. 6, it is clear
th th
ReS2-MoS2 and from the weighted
e e
MoS2-ReS2 found to band diagram of
2 thr
ReS2-MoS2
H ee be indirect band
str gap semiconductor heterostructure that
ph
uc materials. Normally, there is a strong
as
tu the semi-local contribution of
e
re functional such as orbitals to the VBM
of
s (holes) and no
Re GGA-PBE
ha contribution to the
S2 underestimates the
s CBM (electrons)
w band gaps; thus, the
sh mentioned i.e.
hi HSE06 Functional is
o CBM is unaffected.
ch adopted as it
w
is already
n
 4
Th o
is m (b) 0 -4
co ic
2 L
nt or -2
M

Energy (eV)
ri bi further confirm by Fig. 3. Band
bu ta HSE06. In previous structure of ReS2
ti l theoretical monolayer with
on of calculations, they
GGA-PBE (a) and
to m have used GGA- HSE06 (b), having
ol PBE functional
th indirect band gap.
yb which cannot
e de calculate the exact
V nu
B m
M (
at M
th o).
e In
L th
po e
int se
co
is
nd
du
pa
e rt
to (b
th ot
e to
d3 m
z2 )
-r 2
th
at e
s
i
o
Energy (eV)

n
a
l
s
e
m
i
c
o
n
d
u
c
t K
o L
r
m
a
t
e
r
i
a
l
s

(
e
.
g
.
,
M
o
S
2
,
W
S
M. Saeed et Physica B: Physics of Condensed Matter 577 (2020) 411809
al.

4 (a)

Energy (eV)
4 (b)

Energy (eV)
2 2

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
Mo (top row), Re (bottom row) for (a) d3z2-r2 (b) dx2 -y2 and (c) dxy.
contribution to the VBM is mention and no contribution to the CBM i.e
the VBM is contributed by the dx2 -y2 atomic orbital of rhenium (Re).
Hence, the contribution of Mo-d3z2 -r2 and Re-dx2 -y2 orbitals to the VBM
and CBM in different layers physically separate electrons and holes
occurs from one component to another due to the difference in elec-
tronegativity of transition metal atoms (Mo, Re) with chalcogen atoms
(S). As sulfur (S) is more electronegative than Mo and Re so they share
their electrons with the transition metals to make a strong covalent bond
with Re and Mo. In other words, transition metals are more electro-
positive, so there will be a flow of electrons and holes as well in these
semiconductor heterostructures. But for the application to the
photocatalysis, there should be an effective spatial separation of elec- have a dominant contribution to the CBM and VBM as compared to the
trons and holes. Therefore, for the realization of photocatalyst activity halogen atoms (S) as shown in Fig. 8. In both heterostructures, the
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 Δp = pReS2 -MoS2 - pMoS2 - pReS2 , where pReS2-MoS2 is the
total
charge density of the ReS2-MoS2 heterostructure, pMoS2 and pReS2 is the
charge density of the pristine MoS2 and ReS2 monolayers respectively.
Similarly, for the other heterostructure, the charge density is Δp =
pMoS2 -ReS2 - pMoS2 - pReS2 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 Fig. 9. PDOS for the px, py and pz atomic orbital of chalcogen atoms in ReS2-
MoS2 Monolayer heterostructure.
transition metals Mo and Re contribute dx-y22 and d 22 orbitals respec-
z-r (left side) and MoS2-ReS2 (right side) monolayer hetrostructures.
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. 7. The charge transfer rate at the hetrostructure interface for MoS2-ReS2
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
band of MoS2-ReS2 heterostructure. This means that the electrons are