International Journal of Modern Physics B,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 17, 2025
The
physical
properties
of
double
halide
perovskite
K
2
NaTiA
6
([Formula:
see
text]
and
Br)
were
investigated
using
the
first
principles
study
root
Wien2k
package
for
renewable
energy
generation
solar
cell
applications.
Research
on
halides
is
expanding
in
field
optoelectronics
believed
to
meet
requirements
addressing
shortages.
Moreover,
Pugh
Poisson’s
ratios
indicate
their
elastic
properties.
electronic
calculated
bandgaps
modified
Becke–Johnson
(mBJ)
potentials,
resulting
1.09[Formula:
text]eV
1.36[Formula:
NaTiCl
NaTiBr
,
respectively.
optical
evaluated
complex
dielectric
functions,
results
showed
optimal
light
absorption
infrared
(IR)
region.
These
findings
suggest
potential
optoelectronic,
device
applications
are
expected
support
future
experimental
research
suitability
NaTiX
devices.
Physica Scripta,
Год журнала:
2024,
Номер
99(6), С. 0659b3 - 0659b3
Опубликована: Май 2, 2024
Abstract
This
work
presents
a
computational
study
of
the
physical
properties
such
as
structural,
electronic,
optical
and
thermal
XSbF
3
(X
=
Ba
Ra)
fluoroperovskites.
The
calculations
were
performed
using
density
functional
theory
(DFT)
in
conjunction
with
Quantum
Espresso
code.
stability
crystal
structure
compounds
is
determined
by
binding
energy
(E
mathvariant="normal">b
stretchy="false">)
computations.
values
for
BaSbF
RaSbF
are
−19.2520.04
mathvariant="normal">eV
respectively,
indicating
that
both
studied
stable.
optimized
lattice
constants
5.03
5.06
Å,
respectively.
evaluation
electronic
conducted
band
structure,
total
states
(DOS),
partial
(PDOS).
It
observed
from
PDOS
plots
p-states
Sb
F
whereas
d-states
X
atoms
have
major
contribution
formation
structure.
Various
been
computed
compared.
static
value
ε10
highlights
metallic
nature
while
stands
out
having
highest
recorded
2.
maximum
nω
8.46
6.86
respectively
their
potential
photoelectric
applications.
Furthermore
when
examining
it
evident
BaSbF3
compound
material
storage
because
its
higher
electron
at
2.36
KJ/N.mol
lower
free
−2.55
compared
to
RaSbF3
compound.
On
other
hand,
an
efficient
catalysis
due
high
ability
absorb
heat
external
source,
first
investigation
compounds,
which
provides
valuable
insights
into
sb-based
fluroperovskites
