Phase Transitions,
Год журнала:
2025,
Номер
unknown, С. 1 - 20
Опубликована: Янв. 15, 2025
Lead-free
halide
perovskites
are
emerging
as
promising
materials
for
solar
cells
due
to
their
exceptional
properties.
KInBr₃
and
RbInBr₃
particularly
notable,
showing
great
potential
lead-free
perovskite
(PSCs).
Using
density
functional
theory
(DFT)
with
the
VASP
framework,
we
investigated
structural,
electronic,
optical
Both
exhibit
direct
band
gaps,
0.93
eV
0.77
RbInBr₃,
calculated
using
hybrid
HSE
functional.
The
of
states
(DOS)
analysis
reveals
that
In
s/p
orbitals
dominate
edges,
making
these
suitable
photovoltaic
applications.
Optical
studies
confirm
strong
light
absorption
in
visible
ultraviolet
regions.
Furthermore,
SCAPS-1D
simulations
a
cell
structure
Ag/MoO₃/KInBr₃/ZnO/ITO
yielded
power
conversion
efficiency
(PCE)
30.25%,
demonstrating
high-performance
energy
technologies.
RSC Advances,
Год журнала:
2023,
Номер
13(48), С. 33875 - 33886
Опубликована: Янв. 1, 2023
In
the
present
study,
Density
Functional
Theory
(DFT)
was
employed
to
computationally
investigate
potential
application
of
newly
developed
lead-free
perovskites
with
formula
TlSnX
Journal of Materials Research and Technology,
Год журнала:
2024,
Номер
29, С. 897 - 909
Опубликована: Янв. 21, 2024
Inorganic,
non-toxic
metal
halide
perovskites
are
the
benchmark
for
optoelectronic
device
commercialization.
Due
to
their
significant
importance,
density
functional
theory-based
ab
initio
method
was
engaged
study
fundamental
physical
properties
of
TlBX3
(B
=
Ge,
Sn;
X
Cl,
Br,
I).
The
studied
lattice
constants
and
volume
different
from
chosen
systems,
crystal
stability
is
also
justified
in
particular.
Among
six
compounds,
Sn-based
compounds
show
lower
band
gaps
than
Ge-based
where
I
at
site
shows
lowest
gaps.
illustration
states
specific
projection
electronic
contribution
atomic
orbitals
were
added
verify
actual
semiconducting
behavior.
presence
dual
chemical
bonds
confirmed
by
bond
length
statistics
charge
distribution.
optical
vary
among
there
an
opposite
behavior
between
low
high-energy
regions.
TlGeX3
has
a
higher
Young
modulus,
bulk
shear
modulus
TlSnX3,
whereas
hardness
anisotropic
TlSnX3.
In
this
investigation,
three-dimensional
diagrams
elastic
moduli
have
been
depicted
using
ELATE
tool,
which
facilitates
easy
identification
properties.
Furthermore,
will
shed
light
on
how
fabricate
lead-free
inorganic
use
optoelectronics.
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Июнь 2, 2024
Abstract
The
present
work
employs
density
functional
theory
to
explore
the
structural,
optoelectronic,
and
thermoelectric
attributes
of
halide-based
double
perovskite
A
2
GeSnF
6
(A
=
K,
Rb,
Cs)
compounds.
stable
phonon
dispersion
spectrum
affirms
dynamical
stability,
whereas
enthalpy
formation
tolerance
factor
evaluated
collectively
verify
structural
stability.
Considering
Tran
Blaha
modified
Becke
Johnson
potentials
(mBJ),
predicted
direct
band
gaps
along
symmetry
point
are
3.19
eV
for
K
,
3.16
Rb
3.12
Cs
.
According
an
in-depth
examination
optoelectronic
features,
Cs),
perovskites
assuring
contenders
devices
due
their
suitable
bandgap.
extremely
high
figure
merit
values
(0.94–0.97)
obtained
from
numerical
calculation
power
thermal
conductivity
suggest
intriguing
prospects
these
compositions
devices.
These
studies
offer
a
perceptive
comprehension
materials
potential
applications
in
future.
Results in Physics,
Год журнала:
2024,
Номер
57, С. 107351 - 107351
Опубликована: Янв. 19, 2024
This
study
is
centered
on
the
exploration
of
inorganic
perovskite
material
RbGeBr3
as
an
absorbing
layer
in
various
configurations
solar
cells.
The
Poisson,
continuity,
and
transport
equations
are
solved
using
finite
element
method
for
calculation.
Systematic
variations
thicknesses
absorber
electron
transfer
performed,
with
Gold
Silver
utilized
metal
contacts
electrodes.
also
delves
into
impact
temperature
efficacy
these
structures.
Among
tested
configurations,
FTO/TiO2/RbGeBr3/P3HT/Au
configuration
emerges
most
efficient,
achieving
a
power
conversion
efficiency
11.89
%,
short-circuit
current
14.47
mA/cm2
open-circuit
voltage
0.96
V.
Additionally,
two
alternative
structures,
FTO/ITO/RbGeBr3/PEDOT:PSS/Au
FTO/ITO/RbGeBr3/PEDOT:PSS/Ag,
investigated,
yielding
comparable
efficiencies
11.374
%.
findings
this
can
serve
valuable
insights
design
more
advanced
efficient
cells
based
mineral
layers.
