International Journal of Quantum Chemistry,
Год журнала:
2025,
Номер
125(4)
Опубликована: Фев. 10, 2025
ABSTRACT
Comparative
exploration
of
structural,
population
analysis,
mechanical,
electronic,
optical,
and
magnetic
properties
a
zinc‐based
single,
non‐toxic,
inorganic
halide‐based
novel
perovskite
compound
RbZnX
3
(X
=
F,
Cl,
Br)
without
applying
pressure
by
using
GGA‐PBE
functional
within
the
CASTEP
code.
Systematic
investigations
show
mechanically
stable
with
lattice
parameters
unit
cell
4.25,
5.01,
5.50
Å,
indirect
bandgaps
3.637,
1.387,
0.103
eV
for
RbZnF
,
RbZnCl
RbZnBr
respectively.
Band
gap
data
shows
that
is
semiconductor
in
nature,
can
be
an
ideal
photovoltaic
material.
From
CDD
all
three
perovskites
combination
metallic
ionic
bonding.
Computed
optical
ensure
this
beneficial
PES
EUV‐based
applications,
like‐
anti‐reflection
surface
coating
optoelectronics
like
solar
cells,
it
promising
element
radiation
shielding,
spectroscopy,
biotech
fields,
as
well
high
absorption
infrared
sectors.
High
reflectivity
makes
them
suitable
Mechanical
these
studied
elements'
ductility,
machinability,
anisotropy.
Absorption
diminish
where
energy
loss
maximum.
For
being
diamagnetic,
superconductors,
electromagnetic
materials
testing
Moreover,
study
focuses
on
various
applications
possibilities
compound.
Materials
are
found
ductile
has
excellent
shear
bulk
modulus.
exhibits
more
significant
fracture
plastic
deformation
resistance
than
.
Moderate
elasticity,
flexibility,
strength
make
applications.
The
phonon
calculation
indicates
dynamic
stability,
whereas
instability
been
observed
An
increase
Debye
temperature
correlates
improved
elastic
modulus,
elevated
sound
velocity,
higher
melting
temperature.
heat
capacity
at
(
T
<
θ
D
)
dispersion
or
entropy.
Journal of Materials Research and Technology,
Год журнала:
2024,
Номер
31, С. 2450 - 2460
Опубликована: Июль 1, 2024
Here
in,
we
study
the
structural,
electronic,
mechanical,
optical
and
thermoelectric
properties
of
As
based
Ba3AsX3
(X
=
F,
Cl)
using
density
functional
theory.
The
result
show
that
both
materials
crystallize
into
cubic
structure.
tolerance
factor
octahedral
indicates
have
stable
perovskite
obtained
optimize
lattice
constant
are
6.12
Å
6.50
for
Ba3AsF3
Ba3AsCl3
respectively.
phonon
dispersion
curves
dynamically
stable.
electronic
reveals
semiconductor
having
band
gap
2.27eV
1.73eV
Elastic
constants
computed
found
mechanical
Furthermore,
elastic
presents
ductile
anisotropic
nature.
results
excellent
absorption.
It
is
observed
relaxation
time
longer
than
Ba3AsCl3.
Thermoelectric
such
as
Seebeck
coefficient,
electrical
conductivity
thermal
conductivity,
power
figure
merit
calculated
materials.
almost
same
maximum
value
1.55
×
10−3
V/K
at
300K.
to
be
greater
ZT
1.53
while
1.23
700K.
From
it
concluded
these
can
an
candidate
optoelectronic
applications.
Critical reviews in solid state and materials sciences/CRC critical reviews in solid state and materials sciences,
Год журнала:
2025,
Номер
unknown, С. 1 - 29
Physical Chemistry Chemical Physics,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 1, 2025
A
comprehensive
study
of
mechanical,
electronic,
optical,
and
thermodynamic
properties
MoX
6
(X
=
Cl
or
Br),
has
been
presented,
within
the
Wien2k
framework,
based
on
full-potential
linearized
augmented
plane
wave
(FPLAPW)
method.
