Physica Scripta,
Год журнала:
2024,
Номер
99(10), С. 105927 - 105927
Опубликована: Авг. 22, 2024
Abstract
The
extraordinary
crystal
structure
and
tunable
characteristics
of
A-site
double
perovskite
oxides
make
them
noteworthy
as
cations
can
be
precisely
tailored
to
control
their
chemical
physical
properties,
opening
up
new
possibilities
for
high-performing
materials
in
particular
technological
applications.
This
manuscript
examines
the
analysis
traits
SrMInSbO
6
(M
=
Hf,
Ca)
using
DFT
technique.
Birch-Murnaghan
equation
is
implemented
optimize
structures.
Both
structures
are
structurally,
thermodynamically,
mechanically
stable
predicted
by
a
tolerance
factor,
negative
formation
energies
elastic
constants.
Electronic
band
reveal
semiconducting
behavior
with
bandgap
0.87
eV
0.93
SrHfInSbO
1.17
3.11
SrCaInSbO
GGA
mBJ,
respectively.
Total
partial
DOS
plots
also
emulate
electronic
profiles
perfectly.
Furthermore,
optical
revealed
strong
absorption
along
conductivity
lowest
energy
loss
visible
UV
region.
computed
expose
potential
investigated
perovskites
water
splitting
optoelectronics.
RSC Advances,
Год журнала:
2024,
Номер
14(14), С. 9805 - 9818
Опубликована: Янв. 1, 2024
Lead-free
inorganic
Ge-based
perovskites
GaGeX
3
(X
=
Cl,
Br,
and
I)
are
promising
candidates
for
solar
cell
applications
due
to
their
structural,
mechanical,
electrical,
optical
properties.
Advanced Theory and Simulations,
Год журнала:
2024,
Номер
7(7)
Опубликована: Май 23, 2024
Abstract
In
this
study,
the
pressure‐induced
structural,
electronic,
and
optical
properties
of
lead‐free
inorganic
Ge‐based
perovskite
materials
NaGeX
3
(X
=
F,
Cl,
Br,
I)
through
density
functional
theory
(DFT)
simulations
conducted
are
explored
with
CASTEP.
This
research
is
driven
by
identifying
a
tunable
bandgap
that
both
efficient
non‐toxic
for
solar
cell
applications.
The
under
consideration
found
to
be
mechanically
thermodynamically
stable,
as
per
Born
stability
criteria
formation
energy
calculations.
band
structure
analysis
indicates
these
compounds
exhibit
semiconducting
behavior
bandgap.
Under
ambient
conditions,
Ge─X
Na─X
bonds
display
covalent
ionic
characteristics,
respectively.
Substituting
halogens
from
F
I
increases
lattice
parameters
more
nature
bond.
Concurrently,
narrows,
transitioning
indirect
(F)
direct
(Cl,
I).
At
same
time,
static
dielectric
constant
rises,
absorption
conductivity
significantly
enhanced
redshift
in
spectrum.
application
tensile
stress
(positive
pressure)
bandgap,
whereas
constant,
absorption,
conductivity,
reflectivity
decrease.
Conversely,
compressive
(negative
induces
opposite
effect.
Pressure‐induced
variations
highlight
potential
impact
next‐generation
cells’
development,
offering
pathway
sustainable
solutions.
ACS Omega,
Год журнала:
2024,
Номер
9(33), С. 35301 - 35312
Опубликована: Авг. 10, 2024
To
commercialize
optoelectronic
products
and
perovskite-based
solar
cells,
nontoxic
inorganic
cubic
metal
halide
perovskites
have
gained
popularity.
This
study
presents
the
structural,
mechanical,
electronic,
optical
properties
of
novel
lead-free
AlGeX
Materials,
Год журнала:
2024,
Номер
17(18), С. 4559 - 4559
Опубликована: Сен. 17, 2024
Thin
conducting
films
are
distinct
from
bulk
materials
and
have
become
prevalent
over
the
past
decades
as
they
possess
unique
physical,
electrical,
optical,
mechanical
characteristics.
Comprehending
these
essential
properties
for
developing
novel
with
tailored
features
various
applications
is
very
important.
Research
on
conductive
thin
provides
us
insights
into
fundamental
principles,
behavior
at
different
dimensions,
interface
phenomena,
etc.
This
study
comprehensively
analyzes
intricacies
of
numerous
commonly
used
films,
covering
fundamentals
to
their
advanced
preparation
methods.
Moreover,
article
discusses
impact
parameters
those
films'
electronic
optical
properties.
Finally,
recent
future
trends
along
challenges
also
highlighted
address
direction
field
heading
towards.
It
imperative
review
gain
insight
development
advancing
science,
thus
extending
innovation
addressing
vital
in
diverse
technological
domains.
