Journal of Computational Chemistry,
Год журнала:
2025,
Номер
46(8)
Опубликована: Март 30, 2025
ABSTRACT
Halide
perovskites
have
gained
significant
attention
due
to
their
tunable
bandgaps
and
environmentally
friendly
properties,
making
them
strong
candidates
for
advanced
optoelectronic
applications.
In
this
study,
we
employed
the
FP‐LAPW
method
explore
structural,
electronic,
optical
properties
of
Na
2
LiZF
6
(Z
=
Ir
Rh).
Our
findings
confirm
stability
cubic
phase
through
a
Goldschmidt
tolerance
factor
0.99
negative
formation
energies
−3.34
Ry
LiIrF
−3.22
LiRhF
.
Additionally,
phonon
dispersion
analysis
verifies
dynamic
stability.
Mechanical
indicates
that
these
materials
are
structurally
robust,
with
bulk
moduli
84.21
80.48
GPa,
while
ductile
nature
is
supported
by
Pugh's
ratios
2.21
2.41,
respectively.
From
an
electronic
perspective,
both
compounds
exhibit
indirect
4.05
3.98
eV,
suitable
UV
Optical
studies
further
reveal
absorption,
static
dielectric
constants
1.42
1.50,
along
refractive
indices
(
n
(0))
1.19
1.22.
These
characteristics
make
Rh)
promising
next‐generation
photodetectors
light‐emitting
devices.
RSC Advances,
Год журнала:
2025,
Номер
15(17), С. 13643 - 13661
Опубликована: Янв. 1, 2025
First-principles
calculations
demonstrate
that
A
2
BIrCl
6
(A
=
Cs,
Rb;
B
Na,
K)
double
perovskites
possess
direct
band
gaps,
favorable
charge
density
distribution,
and
excellent
visible-light
absorption,
highlighting
their
potential
for
use
in
solar
optoelectronic
applications.
Research Square (Research Square),
Год журнала:
2024,
Номер
unknown
Опубликована: Фев. 1, 2024
Abstract
Double
perovskites
based
on
rubidium
have
demonstrated
potential
for
obtaining
high
solar
cell
power
conversion
efficiencies.
Their
distinct
crystal
structure
and
electrical
characteristics
influence
these
materials'
as
effective
light
absorbers.
In
this
present
manuscript,
a
detailed
scrutiny
of
the
physical
aspects
halide
Rb
2
TlAsI
6
TlGaI
is
presented
using
density
functional
theory
framework
implanted
in
Wien2K
code
using.
Modified
Becke
Johnson
employed
to
treat
exchange-correlation
effects.
A
computed
tolerance
factor,
octahedral
tilting,
formation
energy
ensure
structural
thermodynamic
stability
given
structures.
Three
independent
elastic
constants
mechanical
properties
were
Thomas
Charpin
method.
Ductile
nature
brittle
revealed
from
attributes.
Electronic
direct
bandgap
(1.09
eV)
an
indirect
(1.2
.
Optical
indicate
polarization
absorption
incident
light,
which
suitable
photovoltaic
applications
visible
spectrum.
RSC Advances,
Год журнала:
2024,
Номер
14(8), С. 5617 - 5626
Опубликована: Янв. 1, 2024
Semiconductor
chalcopyrite
compounds
have
been
a
subject
of
research
interest
due
to
their
diverse
range
physical
properties
that
captured
the
attention
scientists.
In
this
ongoing
research,
we
examined
characteristics
LiSbN
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
RSC Advances,
Год журнала:
2024,
Номер
14(47), С. 34679 - 34689
Опубликована: Янв. 1, 2024
The
structural,
electromagnetic,
mechanical,
and
optical
characteristics
are
determined
through
first-principles
calculations.
computed
properties
reveal
the
potential
of
BVCo
2
PVCo
spintronics
optoelectronic
devices.
