Received: 6 June 2022 Revised: 23 July 2022 Accepted: 25 July 2022

DOI: 10.1002/jccs.202200266

ARTICLE

Activation of h-BN and SiC monolayer sheets through

foreign atom substitution; a comparative study
based on ab-initio method

Kaneez Fatima1 | Muhammad Rafique1 | Amir Mahmood Soomro2 |

Mahesh Kumar2

1
Department of Electronic Engineering,
Mehran University of Engineering and
Technology, SZAB, Campus, Khairpur
Mirs', Pakistan
2
Department of Electrical Engineering,
Mehran University of Engineering and
Technology, Jamshoro, Pakistan
Correspondence
Muhammad Rafique, Mehran University
of Engineering and Technology, SZAB,
Campus, Khairpur Mirs', Pakistan.
Email: rafique.naich@muetkhp.edu.pk
Funding information
Pakistan Science Foundation, Grant/
Award Number: PSF/RES/S-MUET/
ENGG (187)
Abstract
Here, we studied two different 2D monolayer systems (i.e., h-BN and SiC), which
exhibit unique electronic and magnetic properties. We analyzed the effects of
Transition Methods (TM) doped atoms (i.e., Mn, Ni, and Sc) on the single vacancy
(SV) h-BN and SiC systems using first principles calculations. Through compari-
son we found that Mn substitution in SV h-BN and SiC can modify their elec-
tronic and magnetic properties having larger magnetic moment as compared to
other dopants (i.e., Ni and Sc.). Band structure and PDOS plots confirmed that
TM doping in SV h-BN can convert the pure h-BN (insulator) to semiconductor,
metal, or semi-metal, it is also observed from the results that Mn-doped h-BN has
higher band gap approximately equal to Eg
2.7 eV during the negative spin and
has smaller band gap, that is, (Eg
1.1 eV) during the positive spin. Similarly
doping with the TM atoms on the SV SiC monolayer system can convert pure SiC
to metal or half metal. In addition, Mn-doped SiC showed semimetal property
having 0 eV band gap. These finding will help us to vary the electronic and mag-
netic properties of the pure h-BN and SiC sheets which can be used for the opto-
electronic and spintronic applications.

KEYWORDS
DFT, h-BN, SIC, TM doping

1 | INTRODUCTION stability, high phonon energy, high inertness, and atomically

The emergence of the 2D materials like graphene has pro-
duced breakthrough for the research community to work on
different types of monoatomic materials.[1] Now, the scientists
are highly focused on the graphene and other related 2D
materials such as hexagonal boron nitride (h-BN) layer, black
phosphorus (BP), carbon nitride (C2N), monoelemental mate-
rials (Xenes), transition-metal dichalcogenides (TMDs).[2–4]
Unlike graphene, h-BN contains wideband gap which can be
used as the dielectric material for electronic devices.[5–7] h-BN
is considered as a most perfect substrate having high thermal
smooth surface.[8] In the field of nano-electronic, h-BN carries
high attention of researcher due to their technological appli-
cation in hydrogen storage, UV-emitters, and wide band gap
semiconductors devices.[9–11]
In addition to the h-BN, another 2D material, such as
silicon carbide (SiC) has direct band gap and has a potential
to bring extra-ordinary evolution in electronic and optoelec-
tronic devices.[12] 2D monolayer SiC is the honeycomb
structure consisting of Si and C atoms forming the bond
through sp2 hybrid orbital.[13,14] Unlike the graphene, 2D
SiC is a heteroatomic material, can be composite into

J Chin Chem Soc. 2022;1–9. http://www.jccs.wiley-vch.de © 2022 The Chemical Society Located in Taipei & Wiley-VCH GmbH. 1
2 FATIMA ET AL.
variety of structures such as SiC, SiC2, SiC3, and many
others. Researchers investigated the stability of 2D SiC pla-
nar sheet and proved that it is energetically stable.
Wide band gap SiC has high thermal conductivity,
high breakdown electric power, high junction tempera-
ture, and high switching frequency; hence, SiC is consid-
ered as the most advanced material and strong candidate
in the field of power electronic applications.[15] Owing to
their many applications in the field of nano-electronic
and material science, this research paper is focused on
h-BN and SiC nanosheets.
In the recent years, theoretical studies were on the pris-
tine h-BN and SiC monolayer systems and the effect of dop-
ant on SV site of h-BN/SiC monolayer systems were also
investigated. Majety, Sashi et al.[16] analyzed the electrical
properties of Si-doped h-BN, and revealed that Si-doped
h-BN exhibit high electron concentration at the tempera-
ture above (T > 800 ̊K) with the electron mobility of
μ
48 cm2/V and resistivity approximately equal to 12 Ω,
it is also observed that Si-doped h-BN do not exhibit suitable
electrical properties at the room temperature. Siegelin
et al.[17] investigated the electrical properties of the Y-Doped
SiC, and revealed that small variation in Y-doped SiC can
significantly modify the electrical resistance in the order of
more than five magnitude.
Electronic and optical properties of carbon-doped h-BN
were investigated using FPC (first principle calculation).
The result indicated that C-doped h-BN have spin polarized
at the ground state.[18] Soltanian, Saeid et al.[19] performed
the systematic study on MgB2-doped SiC nanosheet. Study
was based on the effect of temperature in phase formation
and current density. It is also observed that large number of
impurities improved flux spinning causing an increase in
magnetic field. R.-F. Liu et al.[20] used DFT to investigate
the effect of different dopant atoms (Be C,N, Si, O, and Al)
in the single vacancy h-BN nanosheet, author further dis-
cussed about the possible density of state, formation of mag-
netic moment, and magnitude of magnetization energies. It
is revealed that magnitude of magnetization energies affec-
tivity increased with the decrease in the concentration of
the defects in the defective systems.
Ci, Lijie et al., synthesized the C-doped h-BN and
graphene. Study was also based on comparison between
C-doped h-BN and graphene. The varieties of its electronic
structure, properties, and applications were investigated
and analyzed that electrical, optical, and bandgap of C sub-
stitute h-BN and graphene are distinct from pure graphene
and h-BN.[21] Al-doped SiC produced via microwave synthe-
sis, dielectric properties of Al doped SiC were investigated,
it is observed that Al doped SiC affectivity increased permit-
tivity and loss tangent at the frequency range from 8.2–
12.4 GHz.[22] Ávila, Antoine et al.,[23] investigated the
changing atomic structure in the oxygen-doped SiC.
Similarly, substitution of Se and 3d TM atoms on two
monolayer systems (h-BN and MoS2) were investigated
using the first principle calculation based on density
functional theory. It is found that Se can significantly
change the energy band from indirect to the direct band
gap while 3d TM-doped atoms (Mn, Fe, C, and V) devel-
oped magnetic behavior on MoS2/h-BN monolayer sys-
tems.[24] However, Doping with TM atoms on the SiC
was considered as the most promising material in the
field of quantum and nanotechnology.[25] First principle
calculation was performed to analyze the effect of TM
atoms on the surface of SiC slab and observed that dop-
ing of TM can significantly enhance the catalyst proper-
ties of the SiC slab.[26] Doping of TM atoms in the SiC
monolayer system produced optical and electrical proper-
ties and induced ferromagnetism and magneto-optical
features. The researchers are highly focused to integrate
these properties on SiC chip which can be used for the
spintronics applications,[27] while the substitution of 3d
and 5d TM atoms induced semiconductor and half metal-
lic properties in pure h-BN, specially unfilled d orbital of
TM atoms can significantly modify its electronic proper-
ties. Author also revealed that substitution of TM-doped
element effectively induced magnetization properties in
h-BN monolayer system.[28] Min Wang et al., calculated
the electronic structure and spin properties of Ti and Fe
decorated h-BN using the DFT technique along with the
magnetic properties of the system.[29] It is analyzed from
the studies that the TM dopant in the pure h-BN/SiC
monolayer system effectively adjusts its physical, electri-
cal, and magnetic properties that can be used in elec-
tronic devices for future applications. It is also noted in
previous literature that TM dopant is mainly used in h-
BN monolayer system to improve and modify electronic
and spintronic properties, while little work has been
done in SiC monolayer system. However, among TM
atoms, Mn, Ni, and Sc are rarely used as doping elements
in h-BN/SiC systems, which motivates the use of these
elements as impurity atoms. In this paper, we theoreti-
cally analyzed the structural, electronic, and magnetic
properties of TM doped atoms (i.e., Sc, Mn, and Ni) in
the SV h-BN/SiC monolayer systems using first principle
calculation based on DFT. The aim of this research work
is to build comparison of TM doped atoms in the SV
h-BN and SiC monolayer systems to determine which
TM atom in both systems can significantly modify elec-
tronic and magnetic properties in considerable range.
Distribution of this paper is carried out in four differ-
ent sections, in Section 2 we discussed the computation
and technical methods to carry out results. In Section 3,
we have discussed the results of TM doped atoms on the
SV h-BN and SiC monolayer systems, we also provided
the comparative analysis (magnetic and electronic
FATIMA ET AL.
properties, band structure PDOS plots) of both of the sys-
tem in this section. Finally, we discussed the summarized
work in the Section 4.
2 | C OM P UTA T IO N
M E T H O DO L O G Y
In this paper, all calculations, spin polarization, band
structure, and magnetic parameters of TM-doped atoms
(i.e., Mn, Ni, Sc) in the SV h-BN/SiC were performed
using VASP (Vienna ab initio simulation package) based
F I G U R E 1 (a) Top view of 3  3
super cell of TM doped h-BN monolayer
system, (b) Top view of 3  3 super cell
of TM-doped SiC monolayer system
respectively.
F I G U R E 2 Top views of 3  3 super cell atomic structures of TM-doped atoms such as Mn, Ni, Sc substituted SV h-BN/ SiC systems
representing bond lengths between N–B, TM-B, and TM–N atoms and Si-C, TM-Si, TM-C atoms. Bond length is shown in Å
3
on DFT (density functional theory).[30,31]Generalized-
gradient approximation (GGA) of Perdew–Burke–
Ernzerhof (PBE) functional was used for the exchange
and correlation functional.[32] Our Calculation were
performed on 3  3 super cell of pure and defected
TM-doped SV h-BN and SiC containing lattice structure.
For the electronic wave function expansion we used
kinetic energy cut-off of 450 eV.
Geometry optimization was performed using first BZ
at the sampling of 7  7  1 Γ-centered k-point mesh,
whereas, electronic properties were calculated using BZ
(Brillouin zone) at sampling of 9  9  1 Γ-centered
4 FATIMA ET AL.

k-point grid. We used Energy/force relaxation approach
to optimize all the structures. For optimization, we set
convergence criteria for the force and energy to 0.02 eV/
Å and 105 eV respectively. In addition, to avoid interac-
tion between adjacent layer supercell of h-BN/ SiC, a vac-
uum space more than 15Å is required to apply in the
direction perpendicular to the sheet plane.
For the electronic spin polarization with finer grid,
25 points were collected for high symmetrical lines
adopting Γ- M - K - Γ path in the irreducible BZ. Energy
eigenvalues smearing was obtained using 0.2 eV Gauss-
ians of width. It is known through calculations that the
hybrid exchange-correlation functionals, for instance,
B3LYP or B3PW produce suitable consensus with the
experimental band gap values of different materials,[33–35]
however, DFT based methods (such as GGA, PBE) under-
mine the band gap sensitivity. Hence, we applied GGA
and LDA functionals separately for pure band structure

T A B L E 1 Total magnetic properties of TM-doped h-BN/SiC 3  3 super cell (μtot, in μB), magnetic properties of individual TM-doped
atoms(μTM, in μB), average bond length of TM-B and TM-C (dTM-B Å/dTM-C Å), average bond length of TM-N and TM-Si (dTM-N Å/dTM-Si Å),
and bond length of N-B and Si-C (dN-B Å/dSI-C Å) and binding energies.

Impurity μtot, in μB μTM, in μB dN-B Å/dSI-C Å dTM-B Å/dTM-C Å dTM-N Å/dTM-Si Å Eb (eV)
Mn(h-BN) 1.996 1.126 1.35 1.42 2.39 4.29
Ni(h-BN) 0.949 0.489 1.38 1.42 2.39 4.41
Sc(h-BN) 0.004 0.006 1.32 1.42 2.39 4.36
Mn(SiC) 0.956 0.538 1.32 1.43 2.41 4.48
Ni(SiC) 0.000 0.000 1.33 1.41 2.42 4.54
Sc(SiC) 0.775 0.232 1.41 1.45 2.41 4.47

F I G U R E 3 Top and side views of 3  3 super cell of TM-doped atoms (i.e., Mn, Ni, Sc) substituted on SV h-BN/ SiC systems
representing spin densities. Yellow color indicates positive spin and cyan color indicates negative spin densities with isosurfaces
(0.0001 e/Å3)
FATIMA ET AL. 5

F I G U R E 4 spin polarized electronic structure 3  3supercell of TM doped (Mn, Ni, Sc) SV h-BN and SiC monolayer systems. The black
and red lines describe the spin up (positive spin) and spin down (negative spin) bands respectively

calculations to observe electronic gap oscillation. It is observed in the energy gaps, hence the issue of band gap
determined that a minute variation of
0.04 eV is sensitivity can be omitted for our calculations.
6 FATIMA ET AL.

TABLE 2 Effects of dopants on the SV h-BN and SiC monolayer system

Type of system System in pure state Type of spin polarization Mn Ni Sc

h-BN monolayer Insulator Positive spin (spin up) Semiconductor Metal Semiconductor
Negative spin (spin down) Semiconductor Metal Semiconductor
SiC monolayer Semiconductor Positive spin (spin up) Metal Semiconductor Metal
Negative spin (spin down) Semiconductor Semiconductor Metal

3 | R ESULTS A ND DISCUSSIONS
3.1 | Geometrical structure and
magnetic parameters of h-BN/SiC
monolayer system
Our calculated lattice constants for h-BN/SiC monolayer
systems were 2.51 and 2.456Å, respectively, which are
well-suited according to the previous theoretical and
experimental results.[36] Due to dielectric nature and
atomically smooth surface, h-BN monolayer is considered
as the perfect substrate for transition metals. On other
hand SiC is highly stable substrate and can be used as the
most promising material for the TM doped atoms to mod-
ify its magnetic and electrical properties.
TM impurities (i.e., Sc, Ni, and Mn) were added at
the SV site of defected h-BN/SiC monolayer system to
analyze the effect of dopant on the pure h-BN/SiC
layers and investigated their magnetic and electrical
properties. Our configuration is based on 3  3 super
cell of h-BN/SiC monolayer system, in which h-BN
monolayer contained 9 N, 8B, and 1TM atom, whereas
SiC monolayer contained 9C, 8Si and 1 TM atom
respectively. Figure 1a represents the top view of 3  3
super cell of TM-doped h-BN monolayer system, and
(b) represents top view of 3  3 super cell of TM-doped
SiC monolayer system respectively.
When TM impurity atoms added at the SV site of
h-BN/SiC monolayer system, it is observed after geo-
metrical optimization, TM atoms remains in their orig-
inal or planner structure without any deformation,
which proven strong covalent bonding between TM
impurity atoms and neighboring N and B atoms of h-
BN sheet and Si and C atoms of SiC sheet, respectively.
Figure 2 shows TM-doped h-BN and SiC monolayer
system. During the TM impurities i.e (Mn, Ni, Sc)
added to the h-BN nanosheet bond lengths of N-B, TM-
B, and TM-N are calculated as 1.32, 2.39, and 1.42Å for
Mn-doped atom; 1.38, 2.39, and 1.42Å for Ni doped
atom; and 1.32, 2.39, and 1.42Å for Sc doped atom,
respectively, however, TM doped atoms formed cova-
lent bond between the N and B atoms of h-BN sheet
through sp2 hybridization.
Similarly when the TM impurities i.e Mn, Ni, Sc are
added in SV site of SiC nanosheet, the bond length of
Si-C, TM-C, and TM-Si were calculated as 1.32, 1.43,
and 2.41Å for Mn doped SiC, 1.33, 1.41, and 2.42Å for
Ni-doped SiC and 1.41, 1.341, and 2.41Å for Sc doped
SiC, respectively, which are well-fitted according to
previous calculations and experimental result. Further
more, h-BN and SiC remain in there planner structure
even after the adding of TM impurities, bond length of
TM-doped atoms such as Mn, Ni, Sc on h-BN, and SiC
monolayer system, their total magnetization μtot and
binding energies (Eb) are listed in the Table 1 and bind-
ing energy of TM-doped h-BN and SiC were calculated
using the Equations (1) and (2).
E b ¼ ðE hBN þ E TM Þ  E Total ð1Þ
E b ¼ ðE SiC þ E TM Þ  E Total ð2Þ
Etotal is the total energy of TM-doped SV h-BN/SiC
monolayer systems, Eh-BN/ ESiC is the total energy of
SV h-BN/SiC, ETM is the energy of individual TM
doped atoms (i.e., Mn, NI, Sc). It is observed from the
Table 1 the large magnetic moment is obtained by add-
ing Mn atom in h-BN nanosheet, however, calculated
magnetic moment for TM doped impurities
(TM = Mn, Ni,Sc) for SV h-BN were found to be 5.00,
0.55, 2.00, 3.00, 1.951, and 1 μB for SV SiC nanosheet
respectively.
Magnetic behavior of TM dopant h-BN and SiC were
analyzed using the spin density diagram. It is very impor-
tant to investigate the spin contamination problem
during spin density calculation for TM impurities for SV
h-BN and SiC monolayer system. Spin contamination
problem normally occurred during Møller-Plesset and
Hartree-Fock (UHF) computational techniques, while
this problem can be normally avoided using DFT
technique.[13,28]
Spin density (ρ"  ρ#) diagrams for the TM-doped
atoms (i. e., Mn, Ni, Sc) in h-BN and SiC monolayer sys-
tems are represented in the Figure 3a-f, it is predicated
from the Figure 3 that Mn atom produced positive and
negative spin densities in h-BN and SiC monolayer in
FATIMA ET AL. 7

F I G U R E 5 PDOS Plots of TM doped atoms (i.e., Mn, Ni, Sc) SV h-BN and SiC monolayer system In these graphs the fermi energy level
(Ef) is set to 0 eV, which is represented by a solid gray line

considerable range, hence constitute the magnetic prop- magnetic behaviors, however, Ni-doped SiC and Sc-
erties, while Ni doped h-BN system and Sc-doped SiC doped h-BN monolayer systems produced almost negligi-
only produce positive spin densities and constitute ble and zero magnetization respectively.
8 FATIMA ET AL.
3.2 | Electronic properties of h-BN and
SiC monolayer system
Spin polarized electronic structure of TM-doped atoms
such as Mn, Ni, and Sc on the h-BN and SiC monolayer
systems are represented in the Figure 5a-f. In order to
validate our result, we have calculated the band structure
of pure h-BN and SiC monolayer system, band gap of the
pure h-BN and SiC is equal to (Eg = 4.5 and 3.0 eV),
which is approximately equal to previously calculated
result[20,37,38] (represented in the Figure 4 in purple
color), proving that our calculation technique is valid to
carry out further analysis on TM-doped (i.e., Mn, Ni, Sc)
on SV h-BN and SiC monolayer system. Pure h-BN has a
large band gap which is considered as the insulator,
when the TM impurities are added on the single vacancy
h-BN system, then its electronic properties will change
depending upon the types of impurity atom added. Mn-
doped SV side of h-BN monolayer system, represents
semiconductor properties during the positive and nega-
tive spin, however, in the case of Mn-doped SiC mono-
layer system, it exhibits the metallic properties during the
position spin and semiconductor properties during the
negative spin hence it represents half metallic behavior.
Similarly Ni doped h-BN has metallic properties dur-
ing positive and negative spin, while Ni-doped SiC has
semiconductor properties during the negative and posi-
tive spin. In the case of Sc-doped h-BN, it represents
semiconductor properties during positive and negative
spin, on the other hand Sc doped SiC has metallic behav-
ior during the positive and negative spin. For further clar-
ification, summarized electronic structure of TM doped
atoms (i.e., Mn, Ni, Sc) on the SV side h-BN and SiC
monolayer system are listed in the Table 2.
Figure 5a-f represents PDOS (Partial density of state)
and LDOS for the various TM-doped atom(i.e., Mn, Ni,
Sc) on SV h-BN and SiC monolayer system, these graph
provide better clarification about electronic orbital con-
figuration of TM-doped atoms(Mn, Ni, and Sc) on the SV
h-BN and SiC monolayer systems. We have first calcu-
lated PDOS and LDOS Plot for the pure h-BN and pure
SiC monolayer systems in order to validate our result,
which is according to the previous reported result.[28,39]
From the Figure 5a-f, it is observed that TM doped
atoms h-BN and SiC monolayer system has spintronic
properties and has significant magnetic moment except
that Sc doped h-BN and Ni doped SiC has positive and
negative spin at the same point which cancel out each
other thus behave as nonmagnetic material due to unpo-
larized d orbit. Pure h-BN has wide band gap and is con-
sidered as insulator in the pure state, after adding TM
atoms (i.e., Mn, Ni,Sc), the properties will changed from
insulator to semiconductor depending upon the type of
impurity atoms added. Similarly SiC monolayer at the
pure state considered as the semiconductor, after adding
the impurity atom, it properties will changed from semi-
conductor to metal respectively (refer Table 2), hence it is
concluded from both systems (i.e., h-BN and SiC mono-
layer), that doping of TM atoms (such as Mn, Ni, Sc) can
significantly modify the electronic and magnetic proper-
ties at a considerable range.
4 | CONCLUSIONS
In conclusion, we illustrate the effects of TM-doped atoms
(Mn, Ni and Sc) on SV h-BN and SiC monolayer system
and provide the comparative study for both systems using
first principle calculation based on DFT. We investigated
the modification properties (i.e., electronic and magneti-
cally) of the pure h-BN and SiC after adding TM atoms
(i.e., Mn, Ni and Sc) on the SV cite. We concluded from
the band structure and PDOS plots of TM-doped atom 2D
sheets that TM-doped atoms (Mn, Ni and Sc) can signifi-
cantly modify the electronic properties that is, changing
the properties from insulator to semiconductor or metal in
the case of h-BN monolayer system. On other hand in the
case of TM doped SiC, the properties changed from semi-
conductor to half metal or metal depending upon the type
of impurity added. We also observed TM-doped atoms
(Mn, Ni and Sc) on the SV side of h-BN and SiC mono-
layer system enhance the magnetic properties except Ni
doped SiC and Sc doped h-BN both these show no spin
polarization or almost negligible magnetic moment.
Obtained results can further be extrapolated experimen-
tally. In addition, these activated surfaces can be utilized
for hydrogen storage applications.
ACKNOWLEDGMENTS
This work was supported by the Mehran University of
Engineering and Technology, Jamshoro, Pakistan and
Pakistan Science Foundation (No:PSF/RES/S-MUET/
ENGG [187]).
ORCID
Muhammad Rafique https://orcid.org/0000-0002-9966-
9622
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How to cite this article: K. Fatima, M. Rafique,
A. M. Soomro, M. Kumar, J. Chin. Chem. Soc. 2022,
1. https://doi.org/10.1002/jccs.202200266