A DFT approach to correlate the physical
characteristics of novel chalcopyrites ASbN
2
(A = Li,
Na) for green technology
Junaid Munir,
a
Saif M. H. Qaid,
b
Masood Yousaf,
c
Moeen ud din,
d
Hamid M. Ghaithan,
b
Abdullah Ahmed Ali Ahmed
e
and Quratul Ain
*
f
Semiconductor chalcopyrite compounds have been a subject of research interest due to their diverse range
of physical properties that have captured the attention of scientists. In this ongoing research, we have
examined the physical characteristics of LiSbN
2
and NaSbN
2
chalcopyrites using DFT. The modified
Becke–Johnson (mBJ) potential is utilized for the computation of electronic structures. The stability is
attained with negative formation energies and optimization curves. A bandgap of 2.60 eV in LiSbN
2
and
3.15 eV in NaSbN
2
has been achieved, which is further endorsed by the density of states. An in-depth
analysis of the optical properties unveils the potential utility of LiSbN
2
and NaSbN
2
in various
photovoltaic devices, attributed to its pronounced absorption in the UV spectrum. The transport
characteristics are also assessed through various transport characteristics. The large electrical
conductivity and ZT values for both chalcopyrite compounds are attained. Due to their remarkable
capability to convert heat into electricity, these materials display potential for use in thermoelectric devices.
Introduction
Thermoelectric materials have gathered signicant attention
recently due to their extraordinary capability to transform heat
into electricity and vice versa.
1
This property makes them
essential components in various energy conversion and har-
vesting applications, ranging from powering spacecra to
improving the efficiency of industrial processes.
2,3
The literature
suggests different classes of materials that exhibit excellent
thermoelectric and optical characteristics, such as
perovskites,
4–8
Zintl compounds,
9–12
Heusler alloys,
13–16
chalco-
genides
17,18
and many more. In past years, there has been
a developing interest in chalcopyrite-type semiconductors
owing to their expanding technological use.
19
The chalcopyrite
possesses two general structures, A
I
B
III
C
V
2
and A
II
B
IV
C
V
2
, which
are derived from II–VI and III–V semiconductors, where A and B
represent cations and C denotes anion. Chalcopyrites are at the
leading position of renewable energy technologies due to their
capacity to become indispensable, enhance their functionality,
and expand their applicability across various elds.
20,21
The
chalcopyrite structure CuInSe
2
exhibits excellent optical prop-
erties and is used as an absorber in solar energy applications.
22
The exibility of Cu(In,Ga)Se
2
makes them high efficiency solar
cell materials with record efficiency of 20.8%.
23
The AgInSe
2
is
observed to be high performance thermoelectric material with
ZT of 1.2 at 900 K.
24
The insulating state's three-dimensional
topology is observed in the potential candidate AuInSe
2
chal-
copyrite structure.
25
The magnetic characteristics are evaluated
by exercising density functional theory in the CuFeS
2
semi-
conductor with 3.64 m
B
magnetic moment.
26
The AgGaX
2
(X =
Te, S, Se) chalcopyrite with bandgap (1.36 eV - 2.73 eV) have
been studied to understand the nonlinear and linear optical
effects by utilizing real space atom cutting analysis.
27
The
carbon-doped BeSi
1-x
C
x
P
2
and BeGe
1-x
C
x
P
2
show improved
optoelectronic (a–10
5
cm
-1
) and related characteristics.
28
The
dispersion curves of refractive index have proven the BeSiN
2
and
BeCN
2
ternary compounds to possess extraordinary optical
response.
29
High Seebeck coefficient is seen in n-type tin-
substituted Cu
1-x
Sn
x
FeS
2
in comparison with p-type chalcopy-
rite.
30
The computed data for CuPN
2
with bandgap of 2.135 eV
and HPN
2
with 2.4 eV bandgap shows admirable performance
in terms of optical and thermoelectric attributes.
31
. There are
many other Chalcopyrites such as XPN
2
(X = Na, Li)
32
CdXP
2
(X=
Sn/Ge/Si),
33
CuGaTe
2
,
34
ACuS
2
(A = In, Al and Ga),
35
LiGaX
2
(X=
S, Se, Te),
36
Ag
1-x
InTe
2
,
37
AgX (X = In,Ga)Te
2
(ref. 38) whose
exceptional properties have been investigated. The Cu
1-x
InTe
2
shows high performance in terms of thermoelectric attributes at
high temperatures.
39
While existing literature has extensively
a
Department of Physics, Riphah International University, Lahore, Pakistan
b
Department of Physics & Astronomy, College of Sciences, King Saud University, P.O.
Box 2455, Riyadh 11451, Saudi Arabia
c
Department of Physics, University of Education, Lahore, Pakistan
d
Department of Physics, National Taiwan University, Taipei City, 10617, Taiwan
e
Center for Hybrid Nanostructures (CHyN) and Fachbereich Physik, Universit¨ at
Hamburg, Hamburg, 20146, Germany
f
Department of Physics, University of Management and Technology, Lahore, Pakistan.
E-mail: ainnie357@yahoo.com
Cite this: RSC Adv., 2024, 14, 5617
Received 27th November 2023
Accepted 7th February 2024
DOI: 10.1039/d3ra08109e
rsc.li/rsc-advances
© 2024 The Author(s). Published by the Royal Society of Chemistry RSC Adv., 2024, 14, 5617–5626 | 5617
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