Chemical Physics 529 (2020) 110543

Contents lists available at ScienceDirect

Chemical Physics
journal homepage: www.elsevier.com/locate/chemphys

Strain-tunable electronic and optical properties of monolayer GeSe: T

Promising for photocatalytic water splitting applications
Hong T.T. Nguyena,b, Tuan V. Vua,b, , Nguyen T.T. Binhc, , D.M. Hoatd,e, Nguyen V. Hieuf,
⁎ ⁎

Nguyen T.T. Anhg, Chuong V. Nguyenh, Huynh V. Phuci, Hamad R. Japporj,

Mohammed M. Obeidk, Nguyen N. Hieuc,
⁎

a
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
b
Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
c
Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam
d
Computational Optics Research Group, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
e
Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
f
Physics Department, University of Education, The University of Da Nang, Da Nang, Viet Nam
g
Department of Physics, University of Education, Hue University, Hue, Viet Nam
h
Department of Materials Science and Engineering, Le Quy Don Technical University, Ha Noi, Viet Nam
i
Division of Theoretical Physics, Dong Thap University, Dong Thap, Viet Nam
j
Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq
k
Department of Ceramic, College of Materials Engineering, University of Babylon, Hilla, Iraq

ARTICLE INFO ABSTRACT

Keywords: In this work, we investigate the electronic and optical properties of monolayer GeSe and the possibility of
Monolayer GeSe enhancement the photocatalytic activities for the water splitting of monolayer GeSe through strain engineering
Electronic and optical properties using first-principles calculations. Our calculations indicate that monolayer GeSe is a semiconductor with a
Strain engineering moderate indirect gap of 1.13 eV at equilibrium and we can control its band gap by biaxial strain. In the presence
Photocatalytic water splitting
of biaxial strain b , the semiconductor-metal phase transition happens at large compressive strain of 10% and
First-principles calculations
the indirect-direct gap transition occurs at b = 4% . The optical spectrum of monolayer GeSe are highly aniso-
tropic and biaxial strain can increase the absorption coefficient of monolayer GeSe up to about 6 × 105 cm−1.
Our calculations demonstrate that monolayer GeSe possesses photocatalytic properties for water splitting at
b = 5% and we can enhance its photocatalytic activity by strain.

1. Introduction potential for applications in electronic, spintronic, and water splitting

Since graphene was discovered by Novoselov and his group in 2004
[1], it has become the most concerned material during the past 15 years
due to its outstanding physical properties [2]. The success of the ap-
plicability of graphene in nanotechnology and nanodevices has begun
an extensive search and study of layered low-dimensional materials.
However, the biggest drawback of graphene is that it has zero energy
gap which leads to certain difficulties in applying it to optoelectronic
devices. Along with finding ways to overcome the disadvantages of
graphene, the scientific community has also searched for similar gra-
phene materials to replace it. Recently, monolayer monochalcogenides
[3–5] and other two-dimensional materials [6–10] have been given
special attention because of their excellent properties and their
technologies [11,6,12,13]. Among them, group IV-VI mono-
chalcogenides, such as MX (M = Ge, Sn, X = S, Se, Te) monolayers,
emerge as a special object because of their many potential applications
in renewable energy technologies [14,15]. Recently, van der Waals
heterostructures based on monochalcogenide monolayers have also
been extensively investigated and shown to have many promising ap-
plications in nanodevices [16–18].
Monolayer GeSe is a semiconductor with moderate natural band gap
[19,20] and larger than that of the bulk [21]. Electronic properties of
monolayer GeSe are very sensitive with strain engineering and we can
control its band gap by applied strain [19,22]. They have shown that
the strain engineering, especially biaxial strain, can be the cause of
semiconductor-metal phase transition in monolayer GeSe [19,22].

Corresponding authors.
⁎

E-mail addresses: nguyenthithamhong@tdtu.edu.vn (H.T.T. Nguyen), vuvantuan@tdtu.edu.vn (T.V. Vu), nguyenthithanhbinh@duytan.edu.vn (N.T.T. Binh),
dominhhoat@tdtu.edu.vn (D.M. Hoat), hieunn@duytan.edu.vn (N.N. Hieu).

https://doi.org/10.1016/j.chemphys.2019.110543
Received 30 August 2019; Received in revised form 23 September 2019; Accepted 27 September 2019
Available online 28 September 2019
0301-0104/ © 2019 Elsevier B.V. All rights reserved.
H.T.T. Nguyen, et al.
Besides, with anisotropic structure, the effect of in-plane uniaxial
strains in different directions on the electronic properties of the
monolayer GeSe is also very different and its optical properties exhibit
very anisotropy [19]. Recent studies pointed out that monolayer -GeSe
has great potential for applications in energy storage [23] and renew-
able energy, especially strain engineering can enhance the photo-
catalytic activity for water splitting in -GeSe monolayer [24]. With the
current serious environmental and energy situation, the search for so-
lutions to protect the environment and renewable energy is very im-
portant. Therefore, the initial successes of the applicability of GeSe
material in these areas are particularly significant. The monolayer GeSe
has a moderate band gap and can control its value by external condi-
tions [19] and it has a wide absorption spectrum [21]. These are im-
portant conditions for use in photocatalytic activities for water split-
ting.
In this work, by mean of first-principles calculations, we consider
the effect of a biaxial strain on the electronic properties and optical
characteristics of monolayer GeSe. Based on the analysis of the influ-
ence of strain engineering on band edge alignment and absorption
coefficient of monolayer GeSe, we investigate the possibility of en-
hancement the photocatalytic activity for the water splitting of mono-
layer GeSe through strain engineering.
2. Computational method
In this work, using the Quantum Espresso simulation package [25]
with the generalized gradient approximations (GGA) of Perdew-Burke-
Ernzerhof (PBE) functional [26,27], we performed first-principles study
based on density functional theory (DFT) for electronic properties and
optical characteristics of monolayer GeSe under biaxial strain. The
projector augmented-wave method was used to treat the ion-electron
interaction. In our calculations, the cut-off energy of 500 eV is used for
plane-wave basis. All geometry structures in this work were fully re-
laxed with the criteria for force and energy convergence is 10 3 eV/Å
and 10−6 eV, respectively. The Brillouin zone is sampled by a
(15 × 15 × 1) k-mesh for simulations of electronic properties of mono-
layer GeSe. For optical characteristics of monolayer GeSe under strain,
we consider the influences of biaxial strain b on the dielectric coeffi-
cient ( ) , absorption coefficient ( ) , and electron energy loss spec-
trum L ( ) of monolayer GeSe. The dielectric coefficients are estimated
via the Kramer-Kronig transformation and state transitions in its spec-
trum. In this work, we consider monolayer GeSe under biaxial strain b
varying from 11% to 11%, where the strain elongation is defined by
b = ( 0 )/ 0 . Here, 0 and are the lattice constants of unstrained
and strained monolayer GeSe. The “+” and “−” signs refer to the
tensile and compressive strains, respectively. To eliminate interactions
between neighbor slabs, we used a vacuum space of 20 Å along a ver-
tical direction of the monolayer surface.
3. Results and discussion
Monolayer GeSe has puckered honeycomblike structure similar to
black phosphorene with phosphorus atoms replaced alternatively by Se
and Ge atoms as shown in Fig. 1. GeSe monolayer at the equilibrium
state belongs to the space group Pmn21. The monolayer GeSe contains
two Ge layers and two Se layers stacked in the z direction. The mono-
layer GeSe has an anisotropic geometric structure, in which a Ge(Se)
atom is bonded to three Se(Ge) atoms by covalent bonds. The aniso-
tropy in the structure of monolayer GeSe leads to different optical and
mechanical properties along the armchair or zigzag directions. In our
calculations, the monolayer GeSe is optimized with vacuum region
height over 20 Å to avoid any interaction between neighbor atom
layers. Our calculations indicated that the optimized lattice constants of
the monolayer GeSe are a = 3.938 Å and b = 4.297 Å. This calculated
result is consistent with previous DFT study [28]. At equilibrium, the
monolayer GeSe is a semiconductor with a quite large indirect gap of
2
Chemical Physics 529 (2020) 110543
Fig. 1. The top (a) and side (b) views of monolayer GeSe at equilibrium.
1.13 eV as shown in Fig. 2. Our calculations are in good agreement with
the previous DFT calculations (indirect gap of 1.17 eV) [19]. From
Fig. 2 we can see that the valence band maximum (VBM) and the
conduction band minimum (CBM) are located on the Y -path and X-
path, respectively. We also see that the VBM is right at the Fermi level
(EF = 0 ). Our results are consistent with the previous studies [29,22].
To estimate the contribution of orbitals to the formation of the elec-
tronic band of the monolayer, we also calculated the density of states of
the atom orbitals as shown in Fig. 2 (right panel). Our calculated results
indicated that the Ge-p and Se-p has made a great contribution to the
formation of electronic bands of monolayer GeSe. However, while the
conduction band is mainly contributed from the Ge-p orbital, the con-
tribution from Se-p to the valence band is dominant.
When a biaxial strain b is applied, the electronic properties of the
monolayer GeSe are dramatically changed and many interesting things
appear. A large range of biaxial strain from 11% to 11% was in-
vestigated in this paper (the minus and plus signs stand for the com-
pressive and tensile biaxial strain, respectively). At equilibrium, the
total energy of the monolayer is 18117.37 Ry. Our calculations de-
monstrated that the total energy depends weakly on biaxial strain,
especially tensile biaxial strain. The total energy is mainly contributed
by core electrons. The change in the total energy is due to valence
electrons. The change is small, but quite important [30]. Dependence of
the total energy of the monolayer GeSe on the biaxial strain b is shown
in Fig. 3. In Fig. 4, we show the band structure of the monolayer GeSe at
different levels of the biaxial strain b . When the tensile biaxial ( b ) is
applied, our DFT calculations indicate that the conduction band of
monolayer has significant changes and indirect-direct gap transition has
occurred at b = 4%. The monolayer GeSe becomes an indirect semi-
conductor when b 4% The change of the conduction band due to the
tensile biaxial has also led to an increase in the energy gap of the
monolayer (the VBM is always at the Fermi level). When the com-
pressive biaxial strain b < 0 is applied, the band structure of monolayer
GeSe dramatically changes. The compressive biaxial strain reduces
quickly the energy gap of the monolayer GeSe. The consequence of the
reduction of the band gap is that the semiconductor-metal phase tran-
sition was found at b = 10%. Dependence of the band gap of the
monolayer GeSe on the b is illustrated in Fig. 5. From Fig. 5 we realize
that, in the case of tensile strain, the band gap of monolayer GeSe in-
creases slowly with increasing strain b from 0 to 11%. The greater the
tensile strain, the slower the band gap increase. In the case of com-
pressive biaxial strain ( b < 0 ), the band gap changes abnormally when
the compressive strain increases from 0 to 11% . The band gap de-
creases slowly with increasing compressive strain from 0 to 6% and
then rapidly decreases when further increasing strain and reaches zero
at b = 10%. It means that the semiconductor-metal phase transition
occurs at b = 10%. This phase transition has important implications in
applications in nanoelectronic devices such as nanorelays or power
switching devices [31].
To explore the possibility of monolayer GeSe application in hy-
drogen production through water splitting under the solar energy ir-
radiation, we calculate the positions of the CBM and VBM of monolayer
GeSe with the reduction and oxidation potentials of splitting water as
H.T.T. Nguyen, et al.
Fig. 2. Electronic band and density of states (DOS) of monolayer GeSe at equilibrium.
Fig. 3. Dependence of total energy of monolayer GeSe on biaxial strain.
shown in Fig. 6. We know that the standard oxidation (O2/H2O) po-
tential and reduction (H+/H2) potential for water splitting at pH = 0
for freestanding monolayer are Eoxi = 5.67 eV and Ered = 4.44 eV,
respectively [32]. It should be noted that the position of the CBM and
VBM relative to the normal hydrogen electrode (NHE) potential re-
specting to the standard reduction (H+/H2) potential and the oxidation
(O2/H2O) potential are 0 eV and 1.23 eV, respectively. The redox po-
tentials of the O2/H2O and H+/H2 related to the NHE of the monolayer
GeSe under the biaxial strain are shown in Fig. 6. From Fig. 6, we can
see that there is no possibility of using monolayer GeSe to separate
hydrogen through water splitting in case of compressive biaxial strain
because the CBM is lower than the standard redox potential of the H+/
H2 and the VBM is higher than the standard redox potential of O2/H2O.
At equilibrium, the VBM of monolayer GeSe is almost located at the
standard value of the redox potential of the O2/H2O. However, the CBM
is located more positive than the redox potential of the H+/H2.
Therefore, monolayer GeSe does not possess photocatalytic properties
for water splitting at the equilibrium state. However, the CBM and the
VBM change beautifully with the biaxial strain. When the b is applied,
we can see that the VBM of monolayer GeSe is higher than the oxidation
potential of the O2/H2O in the case of compressive strain b < 0 and the
VBM is lower than that when b > 0 . The CBM is higher than the
3
Chemical Physics 529 (2020) 110543
reduction potential of the H+/H2 when b 5%. Therefore, monolayer
GeSe possesses the photocatalytic properties for water splitting when
b 5% and we can increase these properties by strain engineering.
In the next part, we study the influence of the b on optical char-
acteristics of monolayer GeSe. We first calculate the dielectric function
( ) = 1 ( ) + i 2 ( ). The imaginary part 2 ( ) can be obtained by sum
of the occupied-unoccupied transitions and via the Kramer-Kronig
transformation we can get the real part 1 ( ) of the dielectric function
[33,34]:
ij 4 2e2
2( ) = kn |pi | kn kn |pj | kn × fkn (1 fkn ) (Ekn Ekn )
Vm2 2 nn (1)
and
2 2( )
1( )=1+ P d ,
0 2 2 (2)
where e and m are the charge and mass of electron, respectively; is the
electromagnetic irradiation angular frequency, p is the momentum
operator, V is the unit cell volume, knp is the wave function of a
crystal with the wave vector k , fkn is the Fermi distribution function,
and is spin corresponding to the eigenvalue Ekn .
Parts of the dielectric function ( ) of monolayer GeSe and influ-
ence of strain B on the ( ) are shown in Fig. 7. We consider the ( )
and other optical properties of monolayer GeSe in the case of the in-
cident light with polarization along the armchair (AC) and zigzag (ZZ)
directions. From Fig. 7(a, b), we see that the optical spectrum of
monolayer GeSe at the equilibrium state has a high anisotropy. This is a
consequence of the anisotropy of its structure. The structure anisotropy
factor of monolayer GeSe is = (b a)/(b + a) = 0.044 , which is quite
larger than that of GeTe (0.018) or of SnSe (0.011) [20]. We know that
the 2 ( ) part is correlated directly to the absorption coefficient of the
material. In Fig. 7(b), we show the imaginary part 2 ( ) at equilibrium
( b = 0 ) for both cases of the incident polarized light along the AC and
ZZ directions. We can see that the first optical gap along AC and ZZ
direction is 1.40 eV and 2.24 eV, respectively. It means that when we
use an incident light with energy from 1.40 eV to 2.24 eV, only the light
with polarization along the AC direction is absorbed. The energy in-
terval (from 1.40 eV to 2.24 eV) is quite large then we can use mono-
layer GeSe as polarization filter.
H.T.T. Nguyen, et al. Chemical Physics 529 (2020) 110543

Fig. 4. Band structure of monolayer GeSe under different levels of biaxial strain b.

Fig. 5. Dependence of band gap of monolayer GeSe on the biaxial strain b.

Fig. 6. The VBM and CBM edge alignment of GeSe. The horizontal dashed lines
In Fig. 7(c, d) we show the influence of biaxial strain on the parts of
stand for the standard oxidation O2/H2O potential and reduction H+/H2 po-
the dielectric function. Our calculation results show that the compres-
tential for water splitting at pH = 0 . NHE stands for the normal hydrogen
sive strain makes the optical spectrum of monolayer GeSe more ani- electrode.
sotropy, especially in the low energy region, from 0.8 eV to 2.2 eV.
Besides, in the case of compressive strain, an additional peak has oc-
curred in the low energy region (around 1.0 eV) for the case of polar- The optical reflectivity R ( ) can be written as [35]
ized light along the ZZ direction. As a result, the compressive strain 2 ij ij
2
(nij 1) 2 + k ij +i 1
reduces the distance between two optical gaps corresponding to the two Rij ( ) = 2
=
1 2
,
ij ij
polarized cases of incident light of the monolayer GeSe. (nij 1) 2 k ij 1 +i 2 +1 (5)
The absorption coefficient ( ) is written as follows [35]
where, nij ( ) is the refraction index which can be written as
ij ( 2 k ij ( ) 1
)= , ij ij ij
c (3) nij ( ) = [ 1 ( )2 + 2 ( )2 + 1 ( )]1/2 .
2 (6)
where ) is the extinction index. We can estimate the extinction
k ij ( The electron energy loss spectrum L ( ) can also be estimated
index k ij ( ) as the following through the ( ) as [35]
1 ij ij ij 2( )
k ij ( ) = [ 1 ( )2 + 2 ( )2 1 ( )]1/2 . L( ) = .
2 (4) 2
1 ( ) + 22 ( ) (7)

4
H.T.T. Nguyen, et al. Chemical Physics 529 (2020) 110543

Fig. 7. Real 1 ( ) (a) and imaginary 2 ( ) (b) parts of the ( ) at equilibrium ( b = 0 ) for incident polarized light along the zigzag (ZZ) and armchair (AC) directions.
The 1 ( ) (c) and 2 ( ) (d) parts at different levels of biaxial strain b for both polarization directions of the incident light.

Fig. 8. Effect of biaxial strain b on the absorption coefficient ( ) of monolayer GeSe.

Influence of the biaxial strain on the absorption coefficient ( ) is
shown in Fig. 8. Our calculations indicate that the absorption coeffi-
cient of monolayer GeSe is highly anisotropy, especially in the energy
region higher than 2.5 eV. Similarly, the effect of biaxial strain on the
absorption coefficient is also more pronounced in this region of energy
greater than 2.5 eV, in both polarized cases of the incident light. Ab-
sorption coefficient increases rapidly in the energy range from 1.0 eV to
2.5 eV then tends to decrease slightly. In general, the absorption coef-
ficient depends greatly on biaxial strain b and the compressive strain
increases the value of the absorption coefficient. Optical reflectivity
R ( ) and refraction n ( ) and extinction k indexes of monolayer GeSe
are also shown in Figs. 9 and 10, respectively. The electron energy loss
spectrum L ( ) of monolayer GeSe is shown in Fig. 11. These optical
properties of monolayer GeSe are also anisotropy. The effect of the b on
the L ( ) is clearly expressed in the high energy region, greater than
4 eV. The tensile strain increases the value of L ( ) while L ( ) is re-
duced in the case of compressive strain.
4. Conclusion
In conclusion, we investigated the electronic, optical, and photo-
catalytic properties of monolayer GeSe by mean of the first-principles

5
H.T.T. Nguyen, et al. Chemical Physics 529 (2020) 110543

Fig. 9. Optical reflectivity R ( ) of monolayer GeSe under biaxial strain b.

Fig. 10. Refraction index n ( ) (a) and extinction index k ( ) (b) of monolayer GeSe at different levels of strain b.

Fig. 11. Electron energy loss spectrum L ( ) of monolayer GeSe at different levels of strain b in the cases the polarization of incident light along the zigzag direction
(a) and the armchair direction (b).

6
H.T.T. Nguyen, et al.
study based on DFT calculations. Our calculated results demonstrated
that electronic properties of GeSe are very sensitive with strain en-
gineering and indirect-direct gap transition and semiconductor-metal
phase transition can occur at a certain elongation of the biaxial strain.
Optical properties of GeSe are highly anisotropy due to its isotropic
structure. The biaxial strain has altered band edge alignment of
monolayer GeSe, resulting in monolayer GeSe possessing the photo-
catalytic property at the certain tensile biaxial strain. The semi-
conductor-metal phase transition and photocatalytic activities for the
water splitting in monolayer GeSe makes it a potential material for
applications in nanoelectronic and renewable energy devices.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influ-
ence the work reported in this paper.
Acknowledgment
This work is funded by the Vietnam Ministry of Education and
Training under Grant No. B2019-DNA-07.
References
[1] K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos,
I.V. Grigorieva, A.A. Firsov, Science 306 (2004) 666.
[2] H.A. Castro Neto, F. Guinea, N.M.R. Peres, K.S. Novoselov, A.K. Geim, Rev. Mod.
Phys. 81 (2009) 109.
[3] T.V. Vu, H.D. Tong, T.K. Nguyen, C.V. Nguyen, A. Lavrentyev, O. Khyzhun,
B. Gabrelian, H.L. Luong, K.D. Pham, P.T. Dang, D.D. Vo, Chem. Phys. 521 (2019) 5.
[4] D.Q. Khoa, C.V. Nguyen, H.V. Phuc, V.V. Ilyasov, T.V. Vu, N.Q. Cuong, B.D. Hoi,
D.V. Lu, E. Feddi, M. El-Yadri, M. Farkous, N.N. Hieu, Physica B 545 (2018) 255.
[5] K.D. Pham, C.V. Nguyen, H.V. Phuc, T.V. Vu, N.V. Hieu, B.D. Hoi, L.C. Nhan,
V.Q. Nha, N.N. Hieu, Superlattice Microstruct. 120 (2018) 501.
[6] H. Chen, C. Tan, K. Zhang, W. Zhao, X. Tian, Y. Huang, Appl. Surf. Sci. 481 (2019)
1064.
[7] H.D. Bui, M. Davoudiniya, M. Yarmohammadi, J. Appl. Phys. 126 (2019) 063902 .
[8] P.D. Khang, M. Davoudiniya, L.T.T. Phuong, T.C. Phong, M. Yarmohammadi, Phys.
Chemical Physics 529 (2020) 110543
Chem. Chem. Phys. 21 (2019) 15133.
[9] P.T.T. Le, K. Mirabbaszadeh, M. Davoudiniya, M. Yarmohammadi, Phys. Chem.
Chem. Phys. 20 (2018) 25044.
[10] H. Bui, M. Yarmohammadi, J. Magn. Magn. Mater. 465 (2018) 646.
[11] L.-D. Zhao, S.-H. Lo, Y. Zhang, H. Sun, G. Tan, C. Uher, C. Wolverton, V.P. Dravid,
M.G. Kanatzidis, Nature 508 (2014) 373.
[12] L. Sun, Y. Cui, L. Peng, J. Du, S. Wang, Y. Huang, J. Catal. 373 (2019) 67.
[13] J. Wang, X. Yang, J. Cao, Y. Wang, Q. Li, Comput. Mater. Sci. 150 (2018) 432.
[14] A.M. Cook, B.M. Fregoso, F. de Juan, S. Coh, J.E. Moore, Nat. Commun. 8 (2017)
14176.
[15] X. Ma, X. Wu, H. Wang, Y. Wang, J. Mater. Chem. A 6 (2018) 2295.
[16] K.D. Pham, L.G. Bach, B. Amin, M. Idrees, N.N. Hieu, H.V. Phuc, H.D. Bui,
C.V. Nguyen, J. Appl. Phys. 125 (2019) 225304 .
[17] P.T.T. Le, N.N. Hieu, L.M. Bui, H.V. Phuc, B.D. Hoi, B. Amin, C.V. Nguyen, Phys.
Chem. Chem. Phys. 20 (2018) 27856.
[18] H.V. Phuc, V.V. Ilyasov, N.N. Hieu, B. Amin, C.V. Nguyen, J. Alloys Compd. 750
(2018) 765.
[19] L. Huang, F. Wu, J. Li, J. Chem. Phys. 144 (2016) 114708 .
[20] L. Xu, M. Yang, S.J. Wang, Y.P. Feng, Phys. Rev. B 95 (2017) 235434 .
[21] G. Shi, E. Kioupakis, Nano Lett. 15 (2015) 6926.
[22] Y. Xu, H. Zhang, H. Shao, G. Ni, J. Li, H. Lu, R. Zhang, B. Peng, Y. Zhu, H. Zhu,
C.M. Soukoulis, Phys. Rev. B 96 (2017) 245421 .
[23] Y. Zhou, M. Zhao, Z.W. Chen, X.M. Shi, Q. Jiang, Phys. Chem. Chem. Phys. 20
(2018) 30290.
[24] D. Gu, X. Tao, H. Chen, W. Zhu, Y. Ouyang, Q. Peng, Nanoscale 11 (2019) 2335.
[25] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli,
G.L. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. de Gironcoli, S. Fabris,
G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri,
L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello,
L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov,
P. Umari, R.M. Wentzcovitch, J. Phys. Condens. Matter 21 (2009) 395502 .
[26] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
[27] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78 (1997) 1396.
[28] M. Wu, X.C. Zeng, Nano Lett. 16 (2016) 3236.
[29] Y. Hu, S. Zhang, S. Sun, M. Xie, B. Cai, H. Zeng, Appl. Phys. Lett. 107 (2015)
122107 .
[30] S. Akbudak, M.R. Ellialtogˇlu, J. Supercond. Nov. Magn. 31 (2018) 3097.
[31] A.L. Pergament, V.P. Malinenko, L.A. Aleshina, V.V. Kolchigin, Phys. Solid State 54
(2012) 2486.
[32] K. Ren, C. Ren, Y. Luo, Y. Xu, J. Yu, W. Tang, M. Sun, Phys. Chem. Chem. Phys. 21
(2019) 9949.
[33] A. Delin, P. Ravindran, O. Eriksson, J. Wills, Int. J. Quantum Chem. 69 (1998) 349.
[34] S.Z. Karazhanov, P. Ravindran, A. Kjekshus, H. Fjellvag, B.G. Svensson, Phys. Rev. B
75 (2007) 155104 .
[35] P. Ravindran, A. Delin, B. Johansson, O. Eriksson, J.M. Wills, Phys. Rev. B 59
(1999) 1776.