Chemical Physics Letters 728 (2019) 124–131

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Chemical Physics Letters

journal homepage: www.elsevier.com/locate/cplett

Research paper

Tunable electronic and optical properties of new two-dimensional GaN/BAs T

van der Waals heterostructures with the potential for photovoltaic
applications
⁎
Ali A. Attia, Hamad Rahman Jappor
Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq

H I GH L IG H T S

• GaN/BAs van der Walls heterostructures are semiconductors and dynamically stable.
• The band gaps of GaN/BAs heterostructures are in the visible light region.
• GaN/BAs have wide absorption coefficient curves in the solar spectrum range.
• The stacking order is useful in the optoelectronic and nanoelectronic applications.
• These heterostructures can be suitable for solar cell applications.

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

Keywords: First-principle calculations have been executed to examine the optical and electronic properties of two-dimen-
GaN/BAs heterostructures sional GaN/BAs heterostructures with three possible stacking orders. It has been disclosed that these hetero-
GaN and BAs monolayers structures are semiconductors and dynamically stable. Also, it should be accentuated that AB and BB stackings
Electronic properties have indirect band gaps of about 1.71 and 1.685 eV, respectively. Most importantly, AA stacking exhibit a direct
Optical properties
band gap of 0.676 eV pointing out that it is helpful to photocatalysis. Owing to special optical and electronic
First-principles calculations
properties of GaN/BAs vdW heterostructures, it is ratiocinated that these heterostructures can be congenial for
the solar cell applications.

1. Introduction feasible substituent to graphene for utilizing in the semiconductor de-

Ultrathin two-dimensional (2D) nanomaterials took an un-
precedented interest after Novoselov et al. peeling graphene from gra-
phite by means of the mechanical cracking method in 2004 [1], owing
to their bewildering physical, magnetic, optical, mechanical, and elec-
tronic properties. These unique properties bestow graphene extra-
ordinary potential for giving ample space and substantial improvement
upgrades in material science and innovation. As a result of such sur-
prising properties, it is anticipated that graphene and its derivatives will
take enormous potentials in the optoelectronic devices and numerous
other applications in transistor, nanoscales devices, catalyst, nanoe-
lectromechanical, photocatalysis, gas sensor, and photodetectors [2–8].
In recent years, there have been extensive researches on new 2D
semiconductor materials based on gallium, boron, lead, tin, mo-
lybdenum such as boron arsenide (BAs) and gallium nitride (GaN)
[9–13]. Additionally, these monolayers were newly suggested as a
vices. GaN is considered to be of great importance and feasible nomi-
nees for tunable optoelectronics because the excessive quantum con-
finement provides extra control over the properties of light emission
[14]. On top of that, their outstanding optoelectronic properties in
prospective applications in small photovoltaic devices, optical emitters,
high storage capacity, spintronic, fast ion diffusion and nanomaterials
nano- and micro-photodevices [15–17]. It has been established that
planar GaN monolayer is one of the wide indirect band gap material
with the improved electronic and optoelectronic performance [18,19].
Notably, the recent calculations have stressed that 2D GaN monolayer is
dynamically stable in hexagonal structures [20,21].
Very recently, GaN monolayer has been successfully realized ex-
perimentally by the technique of migration-enhanced encapsulated
[22]. In addition, GaN nanowires showed unparalleled superiority in
many applications, especially photovoltaics, a single photon source,
light emitting diode, photocathodes, photodetectors, lasers, water

⁎
Corresponding author.
E-mail address: hrjms@yahoo.com (H.R. Jappor).

https://doi.org/10.1016/j.cplett.2019.05.005
Received 16 April 2019; Received in revised form 4 May 2019; Accepted 4 May 2019
Available online 06 May 2019
0009-2614/ © 2019 Elsevier B.V. All rights reserved.
A.A. Attia and H.R. Jappor
Fig. 1. The top view, and the side view of (a) GaN monolayer and (b) BAs monolayer. The rhombus points out the unit cell.
sterilization and one source of photon [23]. In spite of the above
mention, the effects of many bodies in 2D GaN monolayer that play an
important role in appointing the operation of optoelectronic and elec-
tronic devices stay an enigma to the community [24] and the epitaxial
growth of two-dimensional group-III nitrides remain the major chal-
lenge. On the other hand, boron arsenide (BAs) has acquired impressive
attention as an advanced candidate material utilized in numerous po-
tential applications [25], due to their desirable physical properties such
as dielectric constant [26], direct band gap [27], low iconicity [28],
high melting points [29], high thermal conductivity [30], ultrahigh
carrier mobility [31] and short bond length [32]. Besides, BAs are
considered to be one of the most dearly studied semiconductors [33],
for some reasons, among them; uncommon atomic bond and heavy
atom of arsenide with only one isotope as well as it has a large mass of
constituent atoms. BAs has a noteworthy thermal conductivity at room
temperature, which is comparable to those in graphite and diamond
[34]. However, Zhuang and Hennig [39] manifested that 2D BAs is
semiconducting with direct energy band gap arise of p orbitals of the
classes which fluctuate by the strain application. In this range, Jha and
Soni [35] have performed density functional theory (DFT) of BAs
monolayer and clearly emphasized that is dynamically stable according
to the behaviour of phonon modes.
Meanwhile, stacking different 2D materials to shape van der Waals
(vdW) heterostructures has been regarded as the most promising stra-
tegies to get exciting and newfangled properties and innovative device
applications in the electronics and optoelectronics [36–39]. Hence, a
new strategy initiated to enhance the performance of 2D materials that
utilized in the optoelectronics devices by stacking diverse monolayers
as vdW heterostructures, consequently, the resultant stack describes an
artificial material gathered in a selected arrangement with precisely
defined one atomic plane [40]. Thus far, the experimental study on the
heterostructure that comprised of BAs and GaN are scarce, it follows,
we draw attention to the vdW heterostructures consisting of GaN and
BAs monolayer in three different stacking geometries and elucidate
their intriguing structure, optical and electronic properties using the
density functional method [41]. We hope that our findings offer a new
option for materials in the future nanodevices and the resulting het-
erostructures are key to progressing two-dimensional devices. Our
outcomes furnish a basis for stabilization and the unearthing of GaN/
BAs heterostructures that are unfeasible to prepare by customary
synthesis and will fortify exertions into creating GaN/BAs hetero-
structures.
2. Computational details
In this study, we have studied the optical, structural, and electronic
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Chemical Physics Letters 728 (2019) 124–131
properties of GaN/BAs heterostructures by utilizing density functional
theory (DFT), implemented by CASTEP program [42] with generalized
gradient approximations. The accurate Perdew-Burke Ernzerhof (PBE)
formalism [43,44] have been employed in the calculations to treat
electron exchange-correlation interactions. In order to depict a long-
range weak vdW interaction taking place in the heterostructures, a
dispersion-corrected DFT-D2 method [45] was adopted. The model
built to simulate the GaN and BAs monolayers in this work consist of
4 × 4 × 1 supercell. The atomic positions and lattice constants were
completely relaxed up to they reach an energy convergence of
5 × 10−6 eV/atom. Kinetic energy cutoff, vacuum, and k-grid are ap-
proach until the difference of total energy between two constructive is
lesser than 0.000001 eV. The energy cutoff equal to 520 eV was taken
for all calculations. The Monkhorst–Pack k-points mesh of
(12 × 12 × 1), (24 × 24 × 1), (36 × 36 × 1) was employed respec-
tively, for the electronic, density of state, and optical properties. A
vacuum spacing was set 21 Å along the z-direction to avoid the inter-
actions of the adjacent layers.
3. Result and discusses
3.1. Structural and electronic properties
Before starting to review and discuss our findings on hetero-
structures and a better understanding of the effect of stacking on GaN
and BAs monolayers, we need a brief review of the most important
structural and electronic properties that have been calculated for these
two monolayers. Noticeably, our computations put forward that the
optimal structures of the GaN monolayer (Fig. 1) As follows: the opti-
mized lattice parameters of GaN are a = b = 3.23 Å, the bond length of
GaeN in the GaN monolayer is 1.86 Å and bond angle of Ga-N-Ga is
120°. Our findings are in agreement with the earlier published works
which were calculated by Peng et al. using DFT calculations [46] and
other published results [19,47,48]. On the other hand, our outcomes of
BAs monolayer have been revealed that the optimized lattice para-
meters are a = b = 3.38 Å, the bond length of B − As is 1.95 Å and
bond angle of B-As-B is 120°. It can be shown that our results absolutely
agree with the previous studies of Manoharan and Subramanian that
concluded that a = 3.39 and the bond length equal to 1.95 Å [49]. It is
interesting to note from the above results that the differences between
the lattice constants of GaN and BAs monolayers are in a feasible range;
the lattice mismatch between the GaN and BAs monolayers are only
4.53%. This ratio is good to build vdW heterostructures as long as less
than 5%. It is well known that a heterostructure can be formed by
bringing two monolayers together. Herein, three possible stacking or-
ders were taken into consideration. The three stackings can be con-
structed through the various configurations formed between GaN and
A.A. Attia and H.R. Jappor
Fig. 2. Three possible stacking orders (a) AA, (b) BB and (c) AB vdW heterostructures.
BAs monolayers. These three models are; the first stacking (AA) can be
formed in the presence of gallium (Ga) atoms of the first layer directly
above boron (B) atoms in the second layer. The stacking (BB) consists of
the presence of nitrogen (N) atoms directly above As atoms from the
other layer second, while the stacking (AB) is designed by putting Ga
atoms from the first monolayer directly above arsenide (As) atoms from
the other layer as exhibited in Fig. 2.
Clearly, the construction of GaN/BAs heterostructures depending on
GaN and BAs monolayers results in a diminution in the bond length of
GaN monolayer by 0.04 Å. This decrease is offset by an increase in the
bond length of BAs monolayer by approximately 0.04 Å. This behaviour
is similar to the demeanour of GaS and GaSe monolayers when a GaS/
GaSe heterostructure is configured [6,50]. Not far from this, it was
revealed that the interlayer distance between the two layers in AA
stacking is slight than the AB stacking, which is less than the interlayer
distance of BB stacking. It can be deduced from this godsend that the
interaction between the two layers of BB stacking is smaller than the
rest of the species and interaction in the layers of AA stacking are the
strongest. These results are harmonious with the values of lattice con-
stants. Unfortunately, so far there are no experimental and theoretical
studies to compare our outcomes with them.
Before computing the band structure of GaN/BAs heterostructures,
we first inquired into the band structures for GaN and BAs monolayers.
The band structures of GaN and BAs monolayers are presented in Fig. 3.
The monolayer GaN is semiconducting with indirect band gaps equal to
2.15 eV. The valence band maximum (VBM) is positioned between the
points M and K and conduction band minimum (CBM) is located at Г
point. The calculated energy gap of this monolayer in good agreement
with published results [34,47,51]. Meanwhile, the monolayer BAs is
semiconducting with direct band gaps equal to 0.762 eV. The CBM and
VBM are located between M and K points. The computed energy gap of
the BAs monolayer is in good agreement with the released results using
PBE method and smaller than the results that calculated using HSE06
level, as mentioned previously three possible stacking sequences are
investigated, namely, AA, BB, and AB. In order to verify the stability of
GaN/BAs heterostructures, we compute calculate their cohesive en-
ergies (Eb) using the following formula [52–57]:
Eb = EH − EGaN − EBAs, where EH, EGaN and EBAs are the total energies
of the heterostructure, isolated GaN, and BAs monolayers, respectively.
Our obtained cohesive energies of AA, AB, and BB heterostructures are
−51, −57 and −56 meV, respectively. The negative values of the co-
hesive energies indicate that the formed heterostructures are stable
structures. It is well known that the lower the value of the cohesive
energy, the more stable structure of the heterostructure [58,59]. Con-
sequently, our calculated cohesive energies demonstrate that the AB
heterostructures have the lowest cohesive energy as compared with that
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Chemical Physics Letters 728 (2019) 124–131
in other heterostructures. Furthermore, those cohesive energies have
the same order of magnitude as other vdW heterostructures, such as
graphene/MoS2 (Eb = −58.1 meV) [60], graphene/WSe2
(Eb = −56 meV) [61], graphene/MoSe2 (Eb = −53 meV) [62], gra-
phene/phosphorene (Eb = −60 meV) [63]. Thus, the weak vdW inter-
actions are predominated in these heterostructures, similar to other 2D
vdW graphene-based heterostructures. Correspondingly, these con-
sidered heterostructures are possible in the experiments owing to the
lower cohesive energies. The results point out that GaN/BAs hetero-
structures are semiconductors. Here, it should be accentuated that the
AB and BB stacking have indirect band gaps of about 1.71 and 1.685 eV,
respectively, as present in Table 1. Explicitly, these values are far from
the direct band gaps that are equal 1.83, 1.82 eV, respectively. This is
due to the difference between the minimum points of the conduction
band is large, as clearly shown in Fig. 4.
It is observed from the band structure of AB and BB stacking orders
that there is a great convergence in the behaviour of these hetero-
structures in terms of the direct and indirect energy gaps. Although the
energy gaps in BB stacking are always greater. In general, it should
insinuate that CBM is located at the Γ point, whereas VBM locates on
the K-Γ path. The most important of this is that AA stacking exhibit a
direct band gap of about 0.676 eV, and both CBM and VBM are at the
M–K points, pointing out that it is helpful to photocatalysis. However,
the computed energy band gap of GaN/BAs heterostructures is appre-
ciably larger than BAs monolayer and smaller than that of GaN
monolayer.
In Fig. 5, we demonstrate the total and the partial density of states
(PDOS) of the (a) AA, AB, and BB stacked GaN/BAs vdW hetero-
structures. It indicates that both the bottom of the conduction band and
the top of the valence band of these heterostructures are largely con-
tributed from the p orbitals of N, B, and As atoms. However, the s or-
bitals of Ga and As atoms, donate mainly to the bottom of the con-
duction band while the contribution of the s orbitals of N and As atoms
are dominant for the lowest part of the valence band (from −11 to
−15. 5 eV). To put it another way, no role for Gallium in this range of
energy in determining the energy levels. It was perceived that the be-
haviour of DOS of AA, BB and AB stacking orders are largely similar
although the peaks of the DOS are higher in AB stacking than other
stackings and this is consistent with the results of the band structure of
these heterostructures, which were discussed in the previous para-
graphs.
3.2. The optical properties
The optical properties of materials are indispensable in order to
identify the potential applications of these materials in the detection
A.A. Attia and H.R. Jappor Chemical Physics Letters 728 (2019) 124–131

Fig. 3. The band structures of (a) BAs and (b) GaN monolayers. The Fermi level is set to zero.

Table 1 and electronic optical devices. In the present paper, the optical prop-
The structural and electronic properties for GaN/BAs heterostructure, bond erties of the layers were determined in the energy range up to 30 eV.
lengths (dGa-N, and dB-As), the interlayer distance (h), lattice constant (a), the Fig. 6(a) displays the reflectivity as a function of the photon energy.
energy band gap (Eg) and the cohesive energy (Eb). Clearly, the static reflectivity (at zero energy) of AA, AB, and BB
Pattern a (Å) dGa-N (Å) dB-As (Å) h (Å) Eg (eV) Eb (meV) stacking orders are 16.6%, 13.2%, and 9.6%, respectively. Never-
theless, the maximum values of reflectivity are 23.4% (AA), 19.8%
AA 3.31 1.91 1.91 4.12 0.676 −51 (AB), and 19.3% (BB); this implies that the maximum values of the
AB 3.33 1.92 1.92 5.34 1.71 −57
reflectivity for layers do not exceed 23.4% of all cases. Besides, there
BB 3.32 1.91 1.91 5.32 1.685 −56
are three peaks of reflectivity, and the main peak of the reflection peak
of AA, AB, and BB heterostructures come to pass in the ultraviolet (UV)
region at energies 7.36, 7.36, and 7.29 eV, respectively which is

Fig. 4. Computed band structures of, (a) AA, (b) BB, and (c) AB stacked GaN/BAs vdW heterostructures. The Fermi level is set to zero.

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A.A. Attia and H.R. Jappor
Fig. 5. The total and partial density of states of, (a) AA, (b) BB, and (c) AB stacked GaN/BAs vdW heterostructures.
consistent with the absorption coefficient as we will see later. The re-
flectivity revealed a conspicuous amount of anisotropy in the energy
range between 0 and 16 eV, and diminishes step by step and turn into
zero above 23 eV. Subsequently, GaN/BAs vdW heterostructures may
be utilized as a coating nanomaterial in the UV region and visible range.
The optical absorption illustrated in Fig. 6(b), for all stacking or-
ders, the absorption commences in the infrared (IR) region at smaller
than 0.07 eV. Regarding, absorption coefficient in the visible region
between (1.59 and 3.26) eV, which is one of the most important regions
to examine the absorption of light, and that can be used in the manu-
facture of solar cells, our outcomes emphasized that there is one peak
absorption in this region, the absorption coefficients of AA, AB, and BB
heterostructures are respectively 3.42 × 104, 3.00 × 104, and
2.94 × 104 cm−1. At the top, the absorption coefficient manifests that
the highest peaks of the absorption coefficient are clearly located in the
vacuum ultraviolet region, specifically at energies 7.19, 7.16 and
7.15 eV, for AA, AB, and BB heterostructures, respectively. For the sake
of these outcomes, these vdW heterostructures can absorb the light in a
wide range ranging from IR to UV. Consequently, these 2D materials
could be beneficial in the photoelectric and optoelectronics devices
predominately in the above regions. But then again above 29 eV, the
absorptions of all heterostructures are absentee. Amazingly, the ab-
sorption coefficient values are close to 104 and in some areas up to 105,
which are close to perovskite, that is seen as the main component of
future solar cells [64,65]. However, the increasing of formation amount
for the electron-hole pairs upon the surface of photocatalyst attributed
to the increase in the absorption intensity, resulting in superior pho-
tovoltaic activity [66].
The real (Re ε(ω)) imaginary (Im ε(ω)) dielectric and functions are
illustrated in Fig. 6(c) and (d). It is evident that in the real dielectric
function, the superior peaks of AA and AB stacking are positioned at
5.92 and 5.94 eV, respectively, whereas there are two peaks for BB
stacking; the first at 0.89 eV in the IR region, which is representing the
maximum peak and the second is lower from the former at 5.9 eV in the
UV region. The thing is the same for the imaginary part, there is only
one maximum peak in AA and AB heterostructures happen in (2.33 and
6.64) and (2.39 and 6.67) eV, respectively, simultaneously, the BB
stacking has two peaks in 2.30 and 6.67 eV. Roughly speaking, the
height of maximum peaks in the imaginary part of all the above het-
erostructures greater than those in the real part coequal. Our findings
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Chemical Physics Letters 728 (2019) 124–131
guide us to an important and influential conclusion, that the transfers in
stacking BB are more, the reason is as we knew that the increase of the
number of peaks implies the number of electron transitions. The larger
the number peaks, the more electrons are transferred between the va-
lence and conduction bands.
Fig. 6(e) plots the refractive indices of GaN/BAs heterostructures as
a function of the photon energy. Evidently, the static refractive index
values (at zero energy) of AA, AB, and BB heterostructures are 2.42,
2.19, and 1.90, respectively. On the other hand, the maximum values of
the refractive index are 1.77 at 6.18 eV (AA), 1.67 at 6.08 eV (AB) and
1.66 at 6.18 eV (BB). Thereafter the refractive index values start off in
the decreasing by and by until they reach a point that is almost constant
at 23 eV whereupon the refractive index is equal to 0.92. Overall, the
GaN/BAs heterostructures have a maximum refraction index at the UV
and IR regions. Although the refractive index is greater for the AA
stacking, the refractive index behaviour with photon energy for
stacking orders in the high energies is almost identical. This proposes
that these heterostructures are transformed from isotropic to aniso-
tropic state when the photon energy reach approximately 23 eV owing
to the difference in the refractive index values (Δn) is roughly zero.
The optical conductivity as a function of photon energy is depicted
in Fig. 6(f). The conductivity revealed a palpable amount of anisotropy
in the energy range between 0.4 and 21.4 eV. Obviously, the figure
asserted that AA, AB, and BB stackings have three peaks, the first peak
located in the visible region, specifically at 2.6 eV, but the distinguished
peaks are located at 6.73, 6.72 and 6.73 eV, respectively. This signifies
that when the incident photons have energy equal to these peaks, the
GaN/Bas vdW heterostructures are awaiting to be highly conductive.
After these peaks, the optical conductivity values start off in the de-
creasing by and by in the UV region until they reach a point that is
almost constant at 21.4 eV whereupon the conductivity is equal to 0.03,
in the end, the optical conductivity curves tend to zero. Clearly, the
optical conductivity is associated with the imaginary dielectric func-
tion; the demeanour of conductivity looking like the imaginary di-
electric function at all energies, and the highest point is determined by
the transition among the occupied and the unoccupied states. The be-
haviour of the optical conductivity of these heterostructures is similar
with others heterostructures and monolayers such as InN nanosheet
[67], GaSe [68], blue phosphorene/GaN [69] and GaSe/GaSe [50].
A.A. Attia and H.R. Jappor Chemical Physics Letters 728 (2019) 124–131

Fig. 6. The optical functions of GaN/BAs vdW heterostructures: (a) the reflectivity, (b) the absorption coefficient, (c) the real dielectric function (Re ε(ω)), (d) the
imaginary dielectric function (Im ε(ω)), (e) the refractive index, and (f) the conductivity.

4. Conclusions
In summary, the electronic and optical properties of GaN/BAs vdW
heterostructures have been considered founded on the first-principles
calculations. It has been theoretically predicted that the GaN/BAs van
der Waals heterostructures a good strategy to ameliorate the perfor-
mance for 2D monolayers materials for the applications of optoelec-
tronics, expressly for the solar cells, to put it another way, by combining
dissimilar constituents as vdW heterostructures. It is concluded from
the findings that the GaN/BAs heterostructures are dynamically stable
according to the binding energies and display optical absorption in
visible and ultraviolet regions. These consequences propose that GaN/
BAs vdW heterostructures are a good candidate for the future optoe-
lectronic devices and pave the way for the experimental demonstration
in the future, particularly for solar energy conversion of high efficiency
due to their tunable band gaps according to the stackings type.
Declaration of Competing Interest
The authors declared that there is no conflict of interest.
References
[1] K.S. Novoselov, A.K. Geim, S.V. Morozov, D.A. Jiang, Y. Zhang, S.V. Dubonos,

129
A.A. Attia and H.R. Jappor
I.V. Grigorieva, A.A. Firsov, Electric field effect in atomically thin carbon films,
Science 306 (2004) 666–669, https://doi.org/10.1126/science.1102896.
[2] A.K. Geim, K.S. Novoselov, The rise of graphene, Nat. Mater. 6 (2007) 183–191.
[3] H.R. Jappor, S.A.M. Khudair, Electronic properties of adsorption of CO, CO2, NH3,
NO, NO2 and SO2 on nitrogen doped graphene for gas sensor applications, Sens.
Lett. 15 (2017) 432–439, https://doi.org/10.1166/sl.2017.3819.
[4] X. Chen, R. Meng, J. Jiang, Q. Liang, Q. Yang, C. Tan, X. Sun, S. Zhang, T. Ren,
Electronic structure and optical properties of graphene/stanene heterobilayer,
PCCP 18 (2016) 16302–16309, https://doi.org/10.1039/C6CP02424F.
[5] H.R. Jappor, A.S. Jaber, Electronic properties of CO and CO2 adsorbed silicene/
graphene nanoribbons as a promising candidate for a metal-free catalyst and a gas
sensor, Sens. Lett. 14 (2016), https://doi.org/10.1166/sl.2016.3722.
[6] H.R. Jappor, Electronic structure of novel GaS/GaSe heterostructures based on GaS
and GaSe monolayers, Phys. B Condens. Matter. 524 (2017) 109–117, https://doi.
org/10.1016/j.physb.2017.08.054.
[7] X. Wang, Z. Cheng, K. Xu, H.K. Tsang, J.-B. Xu, High-responsivity graphene/silicon-
heterostructure waveguide photodetectors, Nat. Photon. 7 (2013) 888, https://doi.
org/10.1038/nphoton.2013.241.
[8] H.R. Jappor, Electronic and structural properties of gas adsorbed graphene-silicene
hybrid as a gas sensor, J. Nanoelectron. Optoelectron. 12 (2017) 742–747, https://
doi.org/10.1166/jno.2017.2088.
[9] N. Alaal, I.S. Roqan, Tuning the electronic properties of hexagonal two-dimensional
GaN monolayers via doping for enhanced optoelectronic applications, ACS Appl.
Nano Mater. 2 (2019) 202–213, https://doi.org/10.1021/acsanm.8b01852.
[10] S.S. Abed Al-Abbas, M.K. Muhsin, H.R. Jappor, Tunable optical and electronic
properties of gallium telluride monolayer for photovoltaic absorbers and ultraviolet
detectors, Chem. Phys. Lett. 713 (2018) 46–51, https://doi.org/10.1016/J.CPLETT.
2018.10.020.
[11] H.D. Bui, H.R. Jappor, N.N. Hieu, Tunable optical and electronic properties of Janus
monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet
photodetectors applications, Superlattices Microstruct. 125 (2019) 1–7, https://doi.
org/10.1016/J.SPMI.2018.10.020.
[12] N.D. Hien, N.Q. Cuong, L.M. Bui, P.C. Dinh, C.V. Nguyen, H.V. Phuc, N.V. Hieu,
H.R. Jappor, L.T.T. Phuong, B.D. Hoi, L.C. Nhan, N.N. Hieu, First principles study of
single-layer SnSe2 under biaxial strain and electric field: modulation of electronic
properties, Phys. E Low-Dimens. Syst. Nanostruct. 111 (2019) 201–205, https://doi.
org/10.1016/J.PHYSE.2019.03.025.
[13] D.M. Hoat, T.V. Vu, M.M. Obeid, H.R. Jappor, Assessing optoelectronic properties
of PbI2 monolayer under uniaxial strain from first principles calculations,
Superlattices Microstruct. (2019), https://doi.org/10.1016/J.SPMI.2019.04.047.
[14] N. Sanders, D. Bayerl, G. Shi, K.A. Mengle, E. Kioupakis, Electronic and optical
properties of two-dimensional GaN from first-principles, Nano Lett. 17 (2017)
7345–7349, https://doi.org/10.1021/acs.nanolett.7b03003.
[15] S. Zhao, H.P.T. Nguyen, M.G. Kibria, Z. Mi, III-Nitride nanowire optoelectronics,
Prog. Quantum Electron. 44 (2015) 14–68.
[16] C. Pashartis, O. Rubel, Alloying strategy for two-dimensional GaN optical emitters,
Phys. Rev. B. 96 (2017) 155209, https://doi.org/10.1103/PhysRevB.96.155209.
[17] X. Zhang, L. Jin, X. Dai, G. Chen, G. Liu, Two-dimensional GaN: an excellent
electrode material providing fast ion diffusion and high storage capacity for Li-ion
and Na-ion batteries, ACS Appl. Mater. Interfaces. 10 (2018) 38978–38984, https://
doi.org/10.1021/acsami.8b15139.
[18] W. Wang, Y. Li, Y. Zheng, X. Li, L. Huang, G. Li, Lattice structure and bandgap
control of 2D GaN grown on graphene/Si heterostructures, Small (2019) 1802995,
https://doi.org/10.1002/smll.201802995.
[19] A. Onen, D. Kecik, E. Durgun, S. Ciraci, GaN: From three- to two-dimensional single-
layer crystal and its multilayer van der Waals solids, Phys. Rev. B. 93 (2016)
085431, https://doi.org/10.1103/PhysRevB.93.085431.
[20] Y. Yong, H. Cui, Q. Zhou, X. Su, Y. Kuang, X. Li, Adsorption of gas molecules on a
graphitic GaN sheet and its implications for molecule sensors, RSC Adv. 7 (2017)
51027–51035, https://doi.org/10.1039/C7RA11106A.
[21] D. Kecik, A. Onen, M. Konuk, E. Gürbüz, F. Ersan, S. Cahangirov, E. Aktürk,
E. Durgun, S. Ciraci, Fundamentals, progress, and future directions of nitride-based
semiconductors and their composites in two-dimensional limit: a first-principles
perspective to recent synthesis, Appl. Phys. Rev. 5 (2018) 011105, https://doi.org/
10.1063/1.4990377.
[22] Z.Y. Al Balushi, K. Wang, R.K. Ghosh, R.A. Vilá, S.M. Eichfeld, J.D. Caldwell, X. Qin,
Y.-C. Lin, P.A. DeSario, G. Stone, Two-dimensional gallium nitride realized via
graphene encapsulation, Nat. Mater. 15 (2016) 1166.
[23] M. Tchernycheva, P. Lavenus, H. Zhang, A.V. Babichev, G. Jacopin,
M. Shahmohammadi, F.H. Julien, R. Ciechonski, G. Vescovi, O. Kryliouk, InGaN/
GaN core–shell single nanowire light emitting diodes with graphene-based p-con-
tact, Nano Lett. 14 (2014) 2456–2465.
[24] B. Peng, H. Zhang, H. Shao, K. Xu, G. Ni, L. Wu, J. Li, H. Lu, Q. Jin, H. Zhu, Room-
temperature bound exciton with long lifetime in monolayer GaN, ACS Photonics 5
(2018) 4081–4088, https://doi.org/10.1021/acsphotonics.8b00757.
[25] R. Ahmed, S.J. Hashemifar, H. Akbarzadeh, M. Ahmed, Ab initio study of structural
and electronic properties of III-arsenide binary compounds, Comput. Mater. Sci. 39
(2007) 580–586.
[26] I. Vasiliev, S. Öğüt, J.R. Chelikowsky, Ab initio calculations for the polarizabilities
of small semiconductor clusters, Phys. Rev. Lett. 78 (1997) 4805.
[27] M.P. Surh, S.G. Louie, M.L. Cohen, Quasiparticle energies for cubic BN, BP, and BAs,
Phys. Rev. B. 43 (1991) 9126.
[28] M. Ferhat, A. Zaoui, M. Certier, H. Aourag, Electronic structure of BN, BP and BAs,
Phys. B Condens. Matter. 252 (1998) 229–236, https://doi.org/10.1016/S0921-
4526(98)00149-5.
[29] O.A. Golikova, Boron and Boron-based semiconductors, Phys. Status Solidi. 51
130
Chemical Physics Letters 728 (2019) 124–131
(1979) 11–40.
[30] B. Lv, Y. Lan, X. Wang, Q. Zhang, Y. Hu, A.J. Jacobson, D. Broido, G. Chen, Z. Ren,
C.-W. Chu, Experimental study of the proposed super-thermal-conductor: BAs, Appl.
Phys. Lett. 106 (2015) 74105.
[31] M. Xie, S. Zhang, B. Cai, Z. Zhu, Y. Zou, H. Zeng, Two-dimensional BX (X = P, As,
Sb) semiconductors with mobilities approaching graphene, Nanoscale 8 (2016)
13407–13413, https://doi.org/10.1039/C6NR02923J.
[32] R.M. Wentzcovitch, M.L. Cohen, P.K. Lam, Theoretical study of BN, BP, and BAs at
high pressures, Phys. Rev. B. 36 (1987) 6058.
[33] H. Ma, C. Li, S. Tang, J. Yan, A. Alatas, L. Lindsay, B.C. Sales, Z. Tian, Boron ar-
senide phonon dispersion from inelastic x-ray scattering: Potential for ultrahigh
thermal conductivity, Phys. Rev. B. 94 (2016) 220303.
[34] Z. Cui, X. Wang, E. Li, Y. Ding, C. Sun, M. Sun, Alkali-metal-adsorbed g-GaN
monolayer: ultralow work functions and optical properties, Nanoscale Res. Lett. 13
(2018) 207.
[35] P.K. Jha, H.R. Soni, Strain induced modification in phonon dispersion curves of
monolayer boron pnictides, J. Appl. Phys. 115 (2014) 023509, https://doi.org/10.
1063/1.4854656.
[36] M. Sun, J.-P. Chou, J. Yu, W. Tang, Electronic properties of blue phosphorene/
graphene and blue phosphorene/graphene-like gallium nitride heterostructures,
PCCP (2017), https://doi.org/10.1039/C7CP01852E.
[37] Z. Zhang, Q. Qian, B. Li, K.J. Chen, Interface engineering of monolayer MoS2/GaN
hybrid heterostructure: modified band alignment for photocatalytic water splitting
application by nitridation treatment, ACS Appl. Mater. Interfaces. 10 (2018)
17419–17426, https://doi.org/10.1021/acsami.8b01286.
[38] W. Zhou, X. Liu, X. Hu, S. Zhang, C. Zhi, B. Cai, S. Guo, X. Song, Z. Li, H. Zeng, Band
offsets in new BN/BX (X = P, As, Sb) lateral heterostructures based on bond-orbital
theory, Nanoscale 10 (2018) 15918–15925, https://doi.org/10.1039/
C8NR05194A.
[39] G. Wang, S. Dang, W. Zhao, Y. Li, S. Xiao, M. Zhong, Tunable photocatalytic
properties of GaN-based two-dimensional heterostructures, Phys. Status Solidi.
1800133 (2018).
[40] A.K. Geim, I.V. Grigorieva, Van der Waals heterostructures, Nature 499 (2013) 419.
[41] D. Xu, H. He, R. Pandey, S.P. Karna, Stacking and electric field effects in atomically
thin layers of GaN, J. Phys. Condens. Matter. 25 (2013) 345302.
[42] J. Clark Stewart, D. Segall Matthew, J. Pickard Chris, J. Hasnip Phil, I.J. Probert
Matt, K. Refson, C. Payne Mike, First principles methods using CASTEP, Zeitschrift
Für Krist.– Cryst. Mater. 220 (2005) 567–570, https://doi.org/10.1524/zkri.220.5.
567.65075.
[43] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made
simple, Phys. Rev. Lett. 77 (1996) (1996) 3865–3868, https://doi.org/10.1103/
PhysRevLett. 77.3865 LB - Perdew.
[44] M.M. Obeid, H.R. Jappor, S.J. Edrees, M.M. Shukur, R. Khenata, Y. Mogulkoc, The
electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: in-
sights from the first-principle calculations, J. Mol. Graph. Model. 89 (2019) 22–32,
https://doi.org/10.1016/J.JMGM.2019.02.004.
[45] S. Grimme, Semiempirical GGA-type density functional constructed with a long-
range dispersion correction, J. Comput. Chem. 27 (2006) 1787–1799, https://doi.
org/10.1002/jcc.20495.
[46] Q. Peng, C. Liang, W. Ji, S. De, Mechanical properties of g-GaN: a first principles
study, Appl. Phys. A 113 (2013) 483–490.
[47] Y. Ota, Band alignments of graphene-like III-nitride semiconductors, Solid State
Commun. 270 (2018) 147–150, https://doi.org/10.1016/J.SSC.2017.12.008.
[48] M.S. Prete, A. Mosca Conte, P. Gori, F. Bechstedt, O. Pulci, Tunable electronic
properties of two-dimensional nitrides for light harvesting heterostructures, Appl.
Phys. Lett. 110 (2017) 012103, https://doi.org/10.1063/1.4973753.
[49] K. Manoharan, V. Subramanian, Exploring multifunctional applications of hex-
agonal boron arsenide sheet: a DFT study, ACS Omega 3 (2018) 9533–9543.
[50] H.R. Jappor, M.A. Habeeb, Tunable electronic and optical properties of GaS/GaSe
van der Waals heterostructure, Curr. Appl Phys. 18 (2018) 673–680, https://doi.
org/10.1016/j.cap.2018.03.019.
[51] H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R.T. Senger,
S. Ciraci, Monolayer honeycomb structures of group-IV elements and III-V binary
compounds: first-principles calculations, Phys. Rev. B. 80 (2009) 155453, https://
doi.org/10.1103/PhysRevB.80.155453.
[52] M. Naseri, Investigation on the stability and electronic properties of Penta-XP5 (X
= Al, Ga, In) monolayer semiconductors by using first principles calculations,
Chem. Phys. Lett. 706 (2018) 99–106, https://doi.org/10.1016/J.CPLETT.2018.05.
067.
[53] M. Naseri, S. Lin, J. Jalilian, J. Gu, Z. Chen, Penta-P2X (X=C, Si) monolayers as
wide-bandgap semiconductors: a first principles prediction, Front. Phys. 13 (2018)
138102, https://doi.org/10.1007/s11467-018-0758-2.
[54] M. Naseri, Penta-SiC5 monolayer: a novel quasi-planar indirect semiconductor with
a tunable wide band gap, Phys. Lett. A 382 (2018) 710–715, https://doi.org/10.
1016/J.PHYSLETA.2018.01.010.
[55] H. Morshedi, M. Naseri, M.R. Hantehzadeh, S.M. Elahi, Theoretical prediction of an
antimony-silicon monolayer (penta-Sb2Si): band gap engineering by strain effect, J.
Electron.Mater. 47 (2018) 2290–2297, https://doi.org/10.1007/s11664-017-
6045-0.
[56] M. Naseri, First-principles prediction of a novel cadmium disulfide monolayer
(penta-CdS2): indirect to direct band gap transition by strain engineering, Chem.
Phys. Lett. 685 (2017) 310–315, https://doi.org/10.1016/J.CPLETT.2017.07.077.
[57] M. Naseri, Arsenic carbide monolayer: first principles prediction, Appl. Surf. Sci.
423 (2017) 566–570, https://doi.org/10.1016/J.APSUSC.2017.06.142.
[58] H.R. Jappor, Z.A. Saleh, M.A. Abdulsattar, Simulation of electronic structure of
aluminum phosphide nanocrystals using ab initio large unit cell method, Adv.
A.A. Attia and H.R. Jappor
Mater. Sci. Eng. 2012 (2012) 1–6, https://doi.org/10.1155/2012/180679.
[59] H.R. Jappor, Band-structure calculations of GaAs within semiempirical large unit
cell method, Eur. J. Sci. Res. 59 (2011).
[60] W. Hu, T. Wang, R. Zhang, J. Yang, Effects of interlayer coupling and electric fields
on the electronic structures of graphene and MoS2 heterobilayers, J. Mater. Chem.
C 4 (2016) 1776–1781, https://doi.org/10.1039/C6TC00207B.
[61] P.T.T. Le, L.M. Bui, N.N. Hieu, H.V. Phuc, B. Amin, N.V. Hieu, C.V. Nguyen,
Tailoring electronic properties and Schottky barrier in sandwich heterostructure
based on graphene and tungsten diselenide, Diam. Relat. Mater. 94 (2019)
129–136, https://doi.org/10.1016/J.DIAMOND.2019.02.025.
[62] F. Zhang, W. Li, Y. Ma, X. Dai, Strain effects on the Schottky contacts of graphene
and MoSe2 heterobilayers, Phys. E Low-Dimens. Syst. Nanostructures. 103 (2018)
284–288, https://doi.org/10.1016/J.PHYSE.2018.06.023.
[63] J.E. Padilha, A. Fazzio, A.J.R. da Silva, van der Waals heterostructure of phos-
phorene and graphene: tuning the Schottky barrier and doping by electrostatic
gating, Phys. Rev. Lett. 114 (2015) 066803, https://doi.org/10.1103/PhysRevLett.
114.066803.
[64] P. Cheng, T. Wu, J. Zhang, Y. Li, J. Liu, L. Jiang, X. Mao, R.-F. Lu, W.-Q. Deng,
K. Han, (C6H5C2H4NH3)2GeI4: a layered two-dimensional perovskite with
131
Chemical Physics Letters 728 (2019) 124–131
potential for photovoltaic applications, J. Phys. Chem. Lett. 8 (2017) 4402–4406,
https://doi.org/10.1021/acs.jpclett.7b01985.
[65] P. Cheng, T. Wu, J. Liu, W.-Q. Deng, K. Han, Lead-free, two-dimensional mixed
Germanium and Tin perovskites, J. Phys. Chem. Lett. 9 (2018) 2518–2522, https://
doi.org/10.1021/acs.jpclett.8b00871.
[66] A. Habibi-Yangjeh, M. Shekofteh-Gohari, Novel magnetic Fe3O4/ZnO/NiWO4 na-
nocomposites: enhanced visible-light photocatalytic performance through p-n het-
erojunctions, Sep. Purif. Technol. 184 (2017) 334–346, https://doi.org/10.1016/J.
SEPPUR.2017.05.007.
[67] M. Farzan, S.M. Elahi, H. Salehi, M.R. Abolhassani, An investigation of electronic
and optical properties of InN nanosheet by first principle study, Opt. Commun. 395
(2017) 293–300, https://doi.org/10.1016/J.OPTCOM.2016.08.078.
[68] H.R. Jappor, M.A. Habeeb, Optical properties of two-dimensional GaS and GaSe
monolayers, Phys. E Low-Dimens. Syst. Nanostructures. 101 (2018) 251–255,
https://doi.org/10.1016/j.physe.2018.04.019.
[69] J. Guo, Z. Zhou, T. Wang, Z. Lu, Z. Yang, C. Liu, Electronic structure and optical
properties for blue phosphorene/graphene-like GaN van der Waals hetero-
structures, Curr. Appl. Phys. 17 (2017) 1714–1720, https://doi.org/10.1016/j.cap.
2017.09.017.