Physica Scripta,
Год журнала:
2024,
Номер
99(8), С. 085936 - 085936
Опубликована: Июль 10, 2024
Abstract
Halide
perovskite
materials
have
recently
gained
worldwide
attention
since
they
offer
a
new
cost-effective
way
to
generate
renewable
and
green
energy.
In
the
current
work,
structural,
electrical,
elastic,
optical
thermoelectric
properties
of
perovskites
CsInZrX
6
(I,
Cl
Br)
were
explored
by
density-functional
theory
(DFT).
The
results
indicated
that
computed
lattice
parameters
agree
really
well
with
experimental
theoretical
results.
Moreover,
band
structure
profile
strongly
suggests
compounds
exhibit
semiconducting
nature
direct
gap.
analysis
their
reveals
possess
low
reflectivity
(below
23%)
high
absorption
coefficient
(10
cm
−1
).
This
is
also
supported
evaluation
calculated
elastic
constants
related
in
cubic
which
show
these
are
brittle,
mechanically
stable
covalent
bonds.
On
other
hand,
addition
exhibiting
outstanding
optoelectronic
mechanical
characteristics,
CsInZrCl
possesses
dynamical
stability,
making
it
promising
candidate
for
application
various
devices
except
solar
cells
due
its
relatively
large
bandgap.
Furthermore,
BoltzTraP
software
was
used
compute
materials’
properties,
values
figure
merit
(ZT)
CsInZrBr
6,
CsInZrI
being
0.76,
0.73
0.725,
respectively.
strong
indication
potential
applications.
Physica Scripta,
Год журнала:
2024,
Номер
99(6), С. 0659c8 - 0659c8
Опубликована: Май 22, 2024
Abstract
The
present
study
examines
the
key
characteristics
of
new
vacancy-ordered
halide
double
perovskites,
RbKGeCl
6
and
RbKGeBr
,
encompassing
elastic,
structural,
mechanical,
optoelectronic,
thermoelectric
properties.
Density
Functional
Theory
(DFT)
was
employed
to
perform
calculation
properties,
facilitating
evaluation
their
potential
applications
in
optoelectronic
devices.
DFT
conducted
using
Quantum
Espresso
package
alongside
thermo_pw
tool
BoltzTraP
codes.
results
revealed
that
two
proposed
compounds
possess
both
chemical
mechanical
stability
with
optimized
lattice
constants
recorded
at
10.14
Å
10.72
for
respectively.
elastic
properties
materials
suggested
reasonably
high
moduli
materials.
Based
on
calculated
electronic
are
classified
as
direct
gap
semiconductors,
energy
values
2.11
eV
0.80
GGA-PBE
functional.
Furthermore,
use
SCAN
approximation
yields
more
reliable
2.51
1.08
respective
compounds.
exhibited
a
absorption
coefficient
significantly
low
reflectivity
within
visible-ultraviolet
spectrum.
These
findings
strongly
suggest
promising
under
applications.
materials,
particularly
figure
merit,
materials’
merit
were
found
range
from
0.73
0.75,
respectively,
between
300
K
800
K.
Despite
being
lower,
these
comparable
those
some
well-established
including
SiGe
alloys
(0.95),
Bi
2
Te
3
(≈0.90),
PbTe
(≈0.80).
