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Intriguing electronic and optical properties of

two-dimensional Janus transition metal
Cite this: Phys. Chem. Chem. Phys.,
2018, 20, 18571 dichalcogenides†
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Jun Wang,a Haibo Shu, *a Tianfeng Zhao,a Pei Liang, a

Ning Wang,b Dan Caob
and Xiaoshuang Chenc

Received 24th April 2018,
Accepted 20th June 2018
DOI: 10.1039/c8cp02612b
rsc.li/pccp
Atomically thin Janus transition metal dichalcogenides (JTMDs) with an asymmetric structure have emerged
as a new class of intriguing two-dimensional (2D) semiconductor materials. Using state-of-the-art density
functional theory (DFT) calculations, we systematically investigate the structural, electronic, and optical
properties of JTMD monolayers and heterostructures. Our calculated results indicate that the JTMD
monolayers suffer from a bending strain but present high thermodynamic stability. All of them are
semiconductors with a band-gap range from 1.37 to 1.96 eV. They possess pronounced optical absorption
in the visible-light region and cover a large range of carrier mobilities from 28 to 606 cm2 V1 s1,
indicating strong anisotropic characteristics. Significantly, some monolayer JTMDs (e.g., WSSe and
WSeTe) exhibit superior mobilities than conventional TMD monolayers, such as MoS2. Moreover, the
absolute band-edge positions of the JTMD monolayers are higher than the water redox potential, and
most JTMD heterostructures have a type-II band alignment that contributes to the separation of carriers.
Our work suggests that the 2D JTMD monolayers are promising for nanoelectronic, optoelectronic, and
photocatalytic applications.

1. Introduction mechanical exfoliation (ME),7 hydrothermal synthesis,8 physical

Two-dimensional (2D) layered transition metal dichalcogenides
(TMDs) with unique structural, physical, and chemical proper-
ties have attracted dramatically increasing interest due to their
potential in nanoelectronics, valleytronics, optoelectronics, and
catalysis.1–4 Coupled by weak van der Waals (vdWs) layer
interactions, each TMD layer with a standard chemical formula
MX2 (M = Mo, W, Sn; X = S, Se, Te) consists of a transition metal
atomic layer sandwiched between two chalcogen atomic layers.5,6
The unique layered structure makes few-layer and monolayer
TMDs also thermodynamically stable. Therefore, they were
widely synthesized by various experimental methods, including
a
College of Optical and Electronic Technology, China Jiliang University,
310018 Hangzhou, China. E-mail: shu123hb@gmail.com
b
College of Science, China Jiliang University, 310018 Hangzhou, China
c
National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics,
Chinese Academy of Science, 200083 Shanghai, China
† Electronic supplementary information (ESI) available: Structural and energetic
parameters of JTMD monolayers, stability and band structures of disorder MoSSe
structures, the bending strain trend of JTMD monolayers, band structures of six
JTMD monolayers with different methods, the parameters for calculating the
carrier mobilities of JTMD monolayers, interface and stacking configurations of
MoXY/WXY vdW heterostructures, structural stability of MoSSe/WSSe and
MoSeTe/WSeTe heterostructures, and band structures of MoSSe/WSSe vdW
heterostructures. See DOI: 10.1039/c8cp02612b
vapor deposition (PVD),9,10 and chemical vapor deposition
(CVD).11–14 Most TMDs are semiconductors with band gaps in
the range 0.8–2.2 eV.15–17 Some representative TMD materials
such as MoS2 and WS2 undergo an indirect-to-direct band gap
transition from the multilayer to monolayer form.18,19 Moreover,
single-layer TMDs possess high carrier mobility, good flexibility,
and transparency, which makes them ideally suited for fabricating
high-performance nanoelectronic and optoelectronic devices,
such as field-effect transistors,20,21 sensors,22 solar cells,23
photodetectors,24,25 and photocatalysts.26,27
Owing to various potential applications of 2D TMDs inherently
linked to their fundamental electronic structures, extensive effort
was devoted to exploiting feasible methods to tune the electronic
properties of these 2D materials. One feasible strategy is to control
the stoichiometric ratio of TMDs, which has been demonstrated in
CVD-grown MoSxSe2x,28 WSxSe2x,29 and MoxW1xS30 alloys. The
creation of TMD heterojunctions implemented by combining two or
more TMD materials is also an important way to tune the electronic
structures. For example, vertical and lateral heterostructures of
MoS2/WS2,31 MoSe2/WSe2,32 and MoS2/MoSe233 have been success-
fully fabricated, and they possess some novel and tunable electronic
and optical properties. Recently, a Janus-type TMD material
(i.e., MoSSe) has been synthesized experimentally by selective
selenization of the top atomic layer in single-layer MoS2 using

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the CVD method.34,35 Unlike conventional TMDs, the Janus TMD

(JTMD) monolayers lack both in-plane and out-of-plane symmetry,
which brings an additional degree of freedom to regulate their
properties.36–38 Subsequent theoretical calculations demonstrated
enhanced piezoelectricity and Rashba polarization in JTMD
monolayers along the out-of-plane direction.39,40 Despite these
preliminary achievements, the fundamental electronic and optical
properties of freestanding JTMDs remain unknown.
In this work, we perform a systematic theoretical study on the
basis of density-functional theory (DFT) calculations to reveal the
structural, electronic, and optical properties of six JTMD monolayers.
All these JTMD monolayers have a standard chemical formula MXY
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(M = Mo, W; X/Y = S, Se, Te and X a Y). Ab initio molecular dynamics

(AIMD) simulations provide robust evidence for the stability of JTMD
monolayers. We find that all JTMD monolayers, except for MoSSe,
are indirect band-gap semiconductors due to the band splitting
induced by the strong spin–orbital coupling (SOC). The JTMD
monolayers present moderate band gaps (1.37–1.96 eV), pronounced
visible-light absorption, and a wide range of carrier mobility from 28
Fig. 1 (a) Top and side views of the atomic structure of Janus monolayer
to 606 cm2 V1 s1. Moreover, most of the JTMD van der Waals
transition metal dichalogenides MXY (M = Mo and W; X = S, Se, Te). The
heterostructures exhibit type-II band alignment. These results dashed frames indicate the range of the unit cell. (b) The energy profiles of
suggest that JTMD monolayers are promising candidates for WSSe, MoSTe, and MoSeTe monolayers as a function of AIMD simulation
electronics, photovoltaics, and photocatalysis. time. The insets show the final atomic structure of three Janus TMD
monolayers after 6 ps. Charge density distributions of (c) WSSe and
(d) MoSeTe monolayers.
2. Computational details
coordination (i.e., the H phase),34–36 as shown in Fig. 1a. Never-
All DFT calculations were performed with the Vienna ab initio
theless, Janus TMD monolayers have a formula MXY where M is
Simulation Package (VASP)41,42 using the projector augmented
a transition metal element (M = Mo, W) and X and Y are
wave (PAW) method.43 The electronic exchange–correlation energy
different chalcogen elements (X/Y = S, Se, Te and X a Y), and
was treated using the generalized-gradient approximation of
apparently they lack inversion and mirror symmetry. Table S1
Perdew–Burke–Ernzerhof (GGA-PBE)44 and the Heyd–Scuseria–
(ESI†) lists the optimized lattice parameters, Bader charges,
Ernzerhof hybrid functional (HSE06).45 Moreover, the spin–orbit
and cohesive energies of six JTMD monolayers. Owing to the
coupling (SOC) was also considered in the calculations. A kinetic
difference in electronegativity and atomic number of X and Y atoms,
cutoff energy of 500 eV was used for the plane-wave expansion set.
there are inequivalent M–X and M–Y bond lengths and in-plane
The k-point sampling in the Brillouin zone was implemented
lattice constants in these JTMD monolayers. The bond lengths
using the Monkhorst–Pack scheme with the grid 12  12  1 for
of JTMD monolayers follow the trend dM–Te 4 dM–Se 4 dM–S,
the JTMD monolayers and heterostructures. A vacuum layer of
consequently resulting in planar bending strain. For example,
B15 Å in the z-direction was introduced to avoid spurious
the bond length of Mo–Te is 0.21 Å larger than that of Mo–Se in
interactions between the neighboring slabs. The interfacial inter-
MoSeTe, which gives rise to slight bending from the Te plane to
actions of JTMD heterostructures were treated by using the PBE
the Se plane. Therefore, the bending strain (e) of the JTMD
functional with the vdW correction (DFT-D2).46 For the geometry
monolayers can be defined as, e = (dM–Y  dM–X)  100%/dM–X.
optimization, the convergence criteria of energy and forces acting
As listed in Table S1 (ESI†), MoSSe and WSSe present the relatively
on each atom were 104 eV and 0.02 eV Å1, respectively. AIMD
smaller bending strain (B4.8%) and MoSTe and WSTe have the
simulations were used to examine the thermodynamic stability of
larger bending strain (B11.7%). The calculated cohesive energies
JTMD systems. Here a 5  5 supercell was used to expand the
in all six JTMD systems are negative (Table S1, ESI†), implying an
structural constraints, and the simulations were performed in the
exothermic process for the formation of 2D JTMD structures. In
canonical (NVT) ensemble using 6000 time steps with a 1.0 fs time
order to further examine the thermodynamic stability of JTMD
step at 300 K. Owing to the huge amount of time consumed in
systems, AIMD simulations have been performed at 300 K for
running an AIMD calculation, a k-point mesh of 4  4  1 was
6 ps. The total energies of WSSe, MoSTe, and MoSeTe as a
used for the Brillouin-zone integration.
function of time are plotted in Fig. 1b. The energy oscillation in
the three MXY systems is very small. Moreover, the final struc-
3. Results and discussion tures of the JTMD monolayers do not show obvious structural
distortion after 6 ps (see the insets of Fig. 1b). Therefore, these
Similar to conventional TMD monolayers, the single-layer Janus JTMD monolayers are thermodynamically stable even if they are
TMDs have a sandwich structure with trigonal prismatic subject to bending strain. In addition, we also have made a

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Fig. 2 Band structures of monolayer (a) MoSSe, (b) MoSTe, (c) MoSeTe, (d) WSSe, (e) WSTe, and (f) WSeTe from the HSE06 + SOC method. Two bands
near the Fermi level are projected to M atoms (M = Mo, W) by red circles. The red and blue squares denote the position of the CBM and VBM, respectively.
The insets show the charge-density isosurfaces of the VBM and CBM. The horizontal dashed lines denote the position of the Fermi level.
stability comparison between the ordered JTMD monolayers
and disordered ternary TMD structures with the same anion
ratio (i.e., 1 : 1). Taking MoSSe as an example, its disordered
structures are energetically more favorable than the ordered
Janus structure (see Fig. S1, ESI†). The result implies that the
JTMD monolayers may not be directly synthesized in experi-
ment. This is why the growth of monolayer MoSSe requires the
selective selenization of the top atomic layer of an as-prepared
MoS2 sample.34,35 Meanwhile, we find that the transition of the
Janus MoSSe monolayer into the disorder structures leads to
the band-gap reduction (Fig. S1, ESI†), suggesting the structural
dependence of the band gap in 2D TMD materials.47
The difference in electronegativity of X and Y atoms can be
directly reflected by the asymmetric charge distribution of the
JTMD monolayers along the out-of-plane direction. For instance,
the calculated charge density distributions indicate that the
S atom has a higher charge density than the Se atom in WSSe
(Fig. 1c) and the charge density of the Se atom is also obviously
larger than that of the Te atom in MoSeTe (Fig. 1d). The result
originates from the fact that the charge transferred from the M
atom to X and Y atoms is different. Based on the analysis of
Bader charge, it is clearly seen that the charge transferred from
the M atom to the S atom (DQS) is the largest, followed by the
charge transferred from the M atom to the S atom (DQSe), and
the charge transferred from the M atom to the Te atom (DQTe) is
the smallest (Table S1, ESI†). Taking WSSe as an example, DQS is
0.16e larger than DQSe, which suggests more charge transferred
from W to S than from W to Se. The imbalance of the charge
distribution is responsible for producing a vertical dipole
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moment and different electronic structures of the Janus mono-
layers as compared to conventional TMDs. Thus, the difference
in electronegativity of X and Y atoms can be expressed by the
difference between DQX and DQX (i.e., DQY–X). We plot the
bending strain e of JTMD monolayers as a function of DQY–X in
Fig. S2 (ESI†). It can be found that the bending strain of the
JTMD monolayers presents a nearly linear increase with the
DQY–X values, which can be expressed by e = 26.82DQY–X  0.7.
The result confirms that the difference in electronegativity of
X and Y atoms is responsible for the bending strain of these
JTMD monolayers.
We now turn to investigate the electronic structures of
JTMD monolayers. In order to provide an accurate prediction,
the band structures of six JTMD monolayers shown in Fig. 2 are
calculated by using the HSE06 + SOC method. As shown
in Fig. 2a, MoSSe is a direct band-gap semiconductor with
both the conduction band minimum (CBM) and valence band
maximum (VBM) at the K point. The charge density isosurface
(CDI) distributions indicate that the CBM state mainly origi-
nates from the out-of-plane Mo-dz2 orbital and the VBM state
is mainly composed of Mo-dx2+y2 and Mo-dxy orbitals. On the
contrary, the other five Janus MXY monolayers are indirect
band-gap semiconductors (Fig. 2b–f). The CBM of WSSe, WSTe,
WSeTe, and MoSeTe located at the K–G valley is contributed to
by the dz2 orbital of the M atom (M = Mo and W) and their VBM
located at the K point is mainly contributed to by the in-plane
dx2+y2 and dxy orbitals of the M atom. For MoSTe, its CBM
located at the K–G valley also mainly arises from the Mo-dz2
orbital but its VBM state located at the G point originates from
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the Mo-dz2 and S-pz orbitals. The difference in the band
structure characteristics and distribution of band-edge states of
JTMD monolayers is related to the SOC effect discussed below.48
The band gap of 2D materials is an important parameter
for potential electronic and optoelectronic applications. The
band-gap values of six JTMD monolayers calculated using
the HSE06 + SOC method are shown in Fig. 3a. The JTMD
monolayers have a band-gap range from 1.37 to 1.96 eV, which
make them ideally suitable for fabricating electronic and opto-
electronic devices. Furthermore, their band gaps decrease with
the increasing atomic number of M, X, and Y. For instance, the
band gap of WSSe, WSTe, and WSeTe is 1.82, 1.56, and 1.37 eV,
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respectively. Meanwhile, the band gap of Mo-based Janus
monolayers is B0.14 eV larger than that of W-based ones. This
demonstrates the composition dependence of the band gap
in the Janus monolayers. In addition, the small difference
(o0.15 eV) between the band gap (Eg) and the direct band
gap at the K point (Eg  K) in the Janus monolayers (Fig. 3a)
contributes to their higher optical absorption efficiency.
It should be emphasized that the band-gap values and band
structure characteristics of the JTMD monolayers are sensitive
to the exchange–correlation functional and the SOC effect. In
order to provide a comparison, the band structures of six Janus
monolayers are also calculated using the PBE, PBE + SOC, and
HSE06 methods (Fig. S3–S5, ESI†), and the corresponding band
gaps are plotted in Fig. 3b. The band gaps of JTMD monolayers
with the PBE method are B0.5 eV correspondingly smaller than
the band-gap values from the HSE06 method, and the use of
SOC leads to the band-gap reduction by 0.1–0.4 eV due to
the band splitting induced by the SOC. It can be found that
notable band splitting appears at the K point of the top valence
band (VB-K) and the K–G valley of the bottom conduction band
(CB-L), as shown in Fig. S6 (ESI†). Especially for the W-based
Janus monolayers, the band splitting of WSSe, WSTe, and
WSeTe at VB-K (CB-L) is 0.58 (0.23), 0.55 (0.21), and 0.62
(0.25) eV, respectively. The large band splitting is responsible
for the indirect band gaps in W-based Janus monolayers. In
addition, the above results can be used to explain the controversy
Fig. 3 (a) The comparison between the band gaps (in circles) and direct band gaps at the K point (in squares) in six JTMD monolayers from the
HSE + SOC method. (b) The comparison of band gaps of six JTMD monolayers obtained from different methods, including HSE06, HSE06 + SOC,
PBE, and PBE + SOC.
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in the electronic structures of some JTMD monolayers. For
example, the band gaps and band-structure characteristics of
Mo-based JTMDs are inconsistent from previous literature,
which arises from the different calculation methods used in
these studies.36,38,49
The optical absorption properties of JTMD monolayers
are studied by computing the complex dielectric function
e(o) = e1(o) + e2(o), where the imaginary part e2(o) is related
to the absorption at a given frequency o and the real part e1(o)
can be obtained from e2(o) by the Kramers–Kronig relation.
The absorption coefficient can be evaluated by the following
formula,
!1
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
2o e12 þ e22  e1 2
aðoÞ ¼ (1)
c
h 2
where c represents the speed of light in vacuum and o is in
energy units. Fig. 4 indicates the optical absorption spectrum of
six Janus monolayers as a function of photon energy. It can be
found that the absorption spectrum a(o) exhibits strong aniso-
tropy along two polarization directions. Overall, the spectrum
of a>(o) has an obvious blue shift as compared to that of a8(o),
resulting in weak visible-light absorption along the out-of-plane
direction. Therefore, as the optical absorber for solar cells and
photocatalysts, the JTMD monolayers should be parallel to the
light source so as to obtain high absorption efficiency.
For the in-plane direction, the JTMD monolayers exhibit
strong absorption when the photon energy is beyond 2 eV (see
Fig. 4a). Remarkably, the absorption coefficient of MoSeTe,
WSeTe, and WSTe can reach 3.5  105 cm1 in the visible-light
region, which is comparable to conventional optical-absorber
materials, such as CdTe, CIGS, and hybrid halide perovskites.50
Moreover, a prominent absorption peak located at 2.4–3.3 eV
can be identified in six Janus systems, which arises from the
d–d transitions. As mentioned above, the band-edge states of
the Janus monolayers are mainly contributed to by the d
electrons of Mo or W atoms that possess larger dispersion than
s and p electrons. Therefore, the d–d transitions are responsible
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Fig. 4 Optical absorption spectra of six JTMD monolayers along the (a)
in-plane (a8(o)) and (b) out-of-plane (a>(o)) directions calculated using the
HSE + SOC method. The dashed lines denote the range of visible light
from 360 to 780 nm.
for the high absorption efficiency of the Janus monolayers along
the in-plane direction. Meanwhile, the position of absorption
edges and peaks in the Janus systems is different due to the
difference of band structures. Obviously, the increase of band
gap leads to a blue shift of the absorption edges/peaks. This is
why the narrower band-gap MoSeTe, WSeTe, and WSTe possess
higher absorption efficiency in the visible-light range relative to
other wide band-gap Janus systems.
In addition to the band gap and optical absorption coefficient,
the application of 2D materials in electronic and optoelectronic
devices depends on the magnitude of carrier mobilities to a large
extent. Therefore, the room-temperature carrier mobilities (m2D)
of six JTMD monolayers are estimated by using the acoustic
phonon-limited approach with the following equation,51
2ehC2D
m2D ¼
3kB Tm ma E12
where m* is the carrier effective mass along the transport direction,
ma* is the average effective mass defined as ma* = (mx*my*)1/2,
and T is the temperature. E1 is the deformation potential (DP)
constant that denotes the shift of the band edges (CBM for
electrons and VBM for holes) induced by the strain with the
formula E1= DE/(Dl/l0). C2D is the elastic constant of a uniformly
deformed 2D crystal for emulating the lattice distortion activated
by the strain, and it can be determined by C2D = [q2E/qd2]/S0,
where E is the total energy of the supercell, d is the applied
uniaxial strain, and S0 is the area of the equilibrium supercell.
Fig. 5 displays the room-temperature electron and hole mobilities
(me and mh) of six JTMD monolayers, and the corresponding electron
and hole effective masses (me* and mh*), DP constant (E1), and
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Fig. 5 Room-temperature electron (upper panel) and hole (lower panel)
mobilities of six JTMD monolayers. The filled and shadow bars represent
the carrier mobilities along the x and y directions of JTMD monolayers,
respectively.
elastic constant (C2D) of six JTMD monolayers have been listed
in Table S2 (ESI†). The electron and hole mobilities of the Janus
monolayers indicate anisotropic characteristics, and they have
different values along the x (armchair) and y (zigzag) directions.
Except for MoSTe and WSTe, the hole mobilities of Janus mono-
layers are higher than their electron mobilities due to the
relatively smaller deformation potentials. Electron mobilities
of the JTMD monolayers can be observed in the range from
B70 to B245 cm2 V1 s1 and their hole mobilities in the range
from B28 to B606 cm2 V1 s1, indicating a strong composition
dependence of carrier mobilities. Moreover, the W-based
Janus monolayers possess higher carrier mobilities than the
Mo-based ones. Especially for WSSe and WSeTe, the electron
and hole mobilities reach 245 and 606 cm2 V1 s1 and 182 and
394 cm2 V1 s1, respectively. The higher carrier mobilities of
WSSe and WSeTe benefit from both the small effective masses
and large elastic constants. Compared to the conventional TMD
monolayers such as MoS2 (60–200 cm2 V1 s1),51,52 WSSe and
WSeTe also exhibit higher carrier mobilities.
For electronic, optoelectronic, and photocatalytic applica-
(2) tions, the absolute band-edge positions are also of particular
importance. Fig. 6a indicates VBM and CBM positions of six
JTMD monolayers relative to the vacuum level from both the
PBE + SOC and HSE06 + SOC methods. It can be found that the
use of HSE06 + SOC leads to the upshift of CBM positions and
the downshift of VBM positions with respect to the PBE + SOC
values. However, no matter which method is used, the CBM
positions are higher than the water redox potential for hydrogen
evolution (4.44 eV) but the VBM positions lie above the oxida-
tion potential of H2O/O2 (5.67 eV), suggesting that these JTMD
monolayers can be used as the photocatalysts for hydrogen
evolution from water splitting. As shown in Fig. 6a, the distinc-
tive band-edge positions imply that JTMD heterostructures
formed by combining two different JTMD monolayers can
create the confinement of carriers. Based on the result of
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Fig. 6 (a) Band alignment of six JTMD monolayers. The numbers indicate
the absolution positions of the VBM and the CBM. (b) The band-offset type
of JTMD heterostructures formed by two different Janus monolayers. The
circles and squares represent type-I and type-II band alignments, respectively.
band-edge positions, the band-offset type of various potential
JTMD heterostructures has been plotted in Fig. 6b. We find that
except for MoSSe/WSTe and MoSeTe/WSSe heterostructures
with the type-I band offset, other heterostructures present
the type-II band offset that contributes to the separation of
electrons and holes.
In order to verify the band alignment of JTMD heterostruc-
tures mentioned above, electronic band structures of MoSSe/
WSSe and MoSeTe/WSeTe vdW heterostructures have been
calculated. Owing to the lack of mirror symmetry, each JTMD
heterostructure has four potential interface structures along
the out-of-plane direction (Fig. S7, ESI†). Taking the MoSeTe/
WSeTe vdW heterostructure as an example, the four interface
Fig. 7 Projected band structures of the MoSeTe/WSeTe vdW heterostructure with the interface structure of (a) TeMoSe/TeWSe, (b) TeMoSe/SeWTe,
(c) SeMoTe/TeWSe, and (d) SeMoTe/SeWTe. Blue and red lines represent the contribution from MoSeTe and WSeTe, respectively. The dashed lines
denote the position of the Fermi level.
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structures are TeMoSe/TeWSe, TeMoSe/SeWTe, SeMoTe/TeWSe,
and SeMoTe/SeWTe, respectively. For a given interface structure,
there are two AA-stacking and four AB-stacking configurations
(see Fig. S8, ESI†), and the most stable one is obtained by the
comparison of total energies (see Fig. S9, ESI†). Fig. 7 displays
the projected band structures of the MoSeTe/WSeTe hetero-
structure with four stable interface configurations. All these
configurations exhibit the type-II band alignment, which agrees
well with the prediction of band-edge positions. However, the
band gap and distribution of band-edge states of the hetero-
structure are found to be dependent on the interface structures.
For example, the VBM of SeMoTe/SeWTe is contributed to by
the MoSeTe layer and its CBM comes from the contribution
of the WSeTe layer. On the contrary, the other three stacking
configurations present a reversed distribution of VBM and
CBM states. The band-structure difference among the four
configurations mainly arises from the change of interfacial
interactions induced by the stacking sequence. A similar
phenomenon has been also found in the MoSSe/WSSe vdW
heterostructure (Fig. S10, ESI†). Therefore, the band gap and
band alignment of JTMD heterostructures can be tuned by the
interface structure of JTMD heterostructures, which is essential
for electronic and optoelectronic applications.
4. Conclusions
In summary, we performed systematic DFT calculations to gain
deep insight into the structural stability, electronic structures,
and optical properties of JTMD monolayers MXY (M = Mo, W; X/
Y = S, Se, Te; and X a Y). Owing to the asymmetric bonding
structure, JTMD monolayers suffer a planar bending strain but
exhibit high thermodynamic stability. All JTMD monolayers are
semiconductors with a band-gap range from 1.36 to 1.97 eV.
They present strong visible-light absorption and their carrier
mobilities cover a large range from 28 to 606 cm2 V1 s1.
Importantly, some JTMD monolayers (e.g., WSSe and WSeTe)
present superior carrier mobilities than conventional TMDs
such as MoS2. Moreover, the band-edge positions of JTMD
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monolayers are higher than the water redox potential,
which makes them a potential candidate for applications in
electronics, optoelectronics, and photocatalysis. In addition,
the band-offset type of JTMD vdW heterostructures has been
also predicted, and the band gaps and band alignment of the
heterostructures are found to be dependent on not only the
band-edge positions of JTMDs but also the interface structures.
Our results provide fundamental understanding of electronic
and optical properties of JTMD monolayers and guidance for
the design of JTMD-based nanodevices.
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Conflicts of interest
There are no conflicts to declare.
Acknowledgements
This work was supported in part by the National Natural
Science Foundation of China (Grant No. 61775201, 11404309,
and 51402275), Zhejiang Provincial Nature Science Foundation
of China (Grant No. LY18A040006), and the Fund of Shanghai
Science and Technology Foundation (Grant No. 13JC1408800).
Computational resources from Shanghai Supercomputer
Center are acknowledged.
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