Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties
Computational Condensed Matter,
Journal Year:
2024,
Volume and Issue:
40, P. e00928 - e00928
Published: June 18, 2024
Language: Английский
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications
Md. Bayjid Hossain Parosh,
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Mohshina Binte Mansur,
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Nusrat Jahan Nisha
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et al.
International Journal of Quantum Chemistry,
Journal Year:
2025,
Volume and Issue:
125(4)
Published: Feb. 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.
Language: Английский
Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation
Chemical Physics,
Journal Year:
2024,
Volume and Issue:
584, P. 112348 - 112348
Published: June 1, 2024
Language: Английский
A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X = Cl, Br): DFT - GGA and mBJ studies
Materials Science in Semiconductor Processing,
Journal Year:
2024,
Volume and Issue:
187, P. 109133 - 109133
Published: Nov. 20, 2024
Language: Английский
The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective
Materials Science in Semiconductor Processing,
Journal Year:
2024,
Volume and Issue:
186, P. 109044 - 109044
Published: Oct. 30, 2024
Language: Английский
Co3+ Doped CdFe2O4 Nanoparticles: Structural, Optical, Magnetic, and Electrical Properties
ECS Journal of Solid State Science and Technology,
Journal Year:
2024,
Volume and Issue:
13(7), P. 073005 - 073005
Published: July 1, 2024
Through
the
citrate-gel
auto-combustion
technique,
we
synthesized
Co-doped
cadmium
nano
ferrites
(NFs)
with
formula
Co
x
Cd
1−x
Fe
2
O
4
(where
0
≤
1.0
increments
of
0.2).
The
materials
underwent
comprehensive
analysis
utilizing
X-ray
diffraction
(XRD),
scanning
electron
microscopy
(SEM),
Fourier
transform
infrared
(FTIR)
spectroscopy,
and
photoelectron
spectroscopy.
Magnetic
electrical
properties
were
evaluated
using
a
vibrating
sample
magnetometer
LCR
meter,
respectively.
XRD
confirmed
spinel
phase
structure
FD
3
M
space
group.
SEM
revealed
agglomerations
nanoparticles
grain
boundaries.
Elemental
nanomaterials
was
provided
by
energy
dispersive
FTIR
spectroscopy
identified
two
main
broad
bands
corresponding
to
tetrahedral
(A)
octahedral
(B)
sites,
confirming
structure.
such
as
magnetic
saturation,
coercivity,
remanent
magnetization
characterized
VSM.
Additionally,
meter
assessed
frequency
temperature-dependent
dielectric
parameters,
including
AC
conductivity
(
σ
AC),
permittivity,
loss
(tan
δ
),
impedance
spectra.
An
increase
in
AC)
observed
increasing
temperature
frequency.
Language: Английский