Physica Scripta,
Год журнала:
2024,
Номер
100(1), С. 015959 - 015959
Опубликована: Дек. 16, 2024
Abstract
This
study
examines
the
structural,
electrical,
optical,
and
mechanical
effects
of
hydrostatic
pressure
on
cubic
I-II-halide
perovskite
RbSrI
3
.
The
exchange–correlation
term
Khon-Sham
equation
is
expressed
using
PBE-GGA.
For
all
calculations,
QuantumESPRESSO
used.
PBE-GGA
pseudopotentials
have
been
employed
for
ion-valence
interaction.
Under
pressure,
lattice
parameter
a
dropped
from
6.34
Å.
structure
thermodynamically
stable
since
formation
energy
Ef
negative
lowers
as
negativity
falls
until
31
GPa,
when
it
becomes
positive.
material
depicts
transition
an
indirect
band
gap
at
ambient
to
a
direct
that
accelerates
electron
valence-to-conduction
transition.
rises
7
then
1.49
eV
50
GPa.
PDOS
explains
states
contribute
creating
VBM
CBM
changes
in
overlapping
status
value
which
leads
such
behavior
electronic
nature.
Optical
properties
show
stronger
response
GPa
with
ε1(ω
stretchy="false">)
2
exhibiting
similar
maximum
nearly
10.
However,
peaks
visible
light
zone,
while
ultraviolet
zone.
means
absorbs
retains
radiation
its
optimal
level.
Mechanical
elastic
parameters
were
determined
finite
strain
theory.
Born
stability
confirms
C11
,
44−12+
positive
values
remain
increases.
Elastic
moduli
bulk
modulus
(
B
),
shear
G
Young’s
)
indicate
moderate
hardness
resistance
pressure.
Additionally,
Poisson’s
ratio
υ
Pugh’s
ratio,
Cauchy
σ
ductility
they
align
boundary
υ
(0.2959
>
0.26),
(0.92)
(positive),
/
(2.23
1.75)
(at
pressure).
Increased
enhances
ductility.
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).
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.
International Journal of Quantum Chemistry,
Год журнала:
2024,
Номер
124(15)
Опубликована: Июль 17, 2024
Abstract
First
principles
calculations
have
been
performed
using
full
potential
linearized
augmented
plane
wave,
FP‐LAPW,
within
Wien2k
to
elucidate
structural,
elastic,
mechanical,
phonon,
electronic
and
optical
properties
of
lead
free
halide
perovskites
.
The
energy
volume
curve
fitting
is
used
examine
structural
stability.
For
optimization
mechanical
properties,
we
employed
Perdew–Burke–Ernzerhof
generalized
gradient
approximation
PBEsol,
revised
for
solids,
exchange
correlation
functional.
optimized
lattice
constant
3.631
4.349Å.
elastic
,
are
computed
extract
different
parameters
like
Poisson's
ratio,
Pugh's
bulk
modulus,
shear
Young's
anisotropic
Cauchy
pressure
constant.
exhibit
greater
dynamical
stability
than
calculated
by
TB‐mBJ
SCAN
potentials
in
addition
PBEsol.
band
gap
4.71
6.01
eV
with
both
indirect
materials.
response
these
against
wide
range
incident
electromagnetic
radiation
assessed
calculating
absorption,
reflection,
conductivity,
dielectric
constant,
loss
function
refraction.
Strong
high
conductivity
low
reflectivity
indicates
that
promising
materials
photovoltaic
applications.
