Physica Scripta,
Год журнала:
2023,
Номер
99(3), С. 035922 - 035922
Опубликована: Дек. 19, 2023
Abstract
This
study
examined
the
structural,
electronic,
optical,
mechanical,
and
thermal
properties
of
K-based
halide
perovskites
KGeX
3
(X
=
Cl,
Br).
All
calculations
have
been
carried
out
using
DFT-based
CASTEP
simulation
package
with
an
ultra-soft
pseudo-potential
plane
wave
PBE-GGA
technique.
Both
studied
perovskite
compounds
are
stable
in
terms
mechanical
stability.
The
calculated
electronic
indicate
that
both
materials
a
semiconducting
behavior
direct
band
gap.
gap
value
is
0.92
0.62
eV
for
KGeCl
KGeBr
,
respectively.
analysis
reveals
notable
reduction
bandgap
as
chlorine
(Cl)
substituted
bromine
(Br),
decreasing
from
to
0.52
eV.
results
our
good
agreement
previously
reported
research.
optical
demonstrate
high
absorption
minimal
reflection
within
visible
spectrum.
determined
values
Poisson’s
Pugh’s
ratios
suggest
ductile
behavior.
obtained
Debye
temperature
265.25
191.62
K
Based
on
their
appropriate
coefficient,
these
considered
promising
candidates
photovoltaic
applications,
proposed
ideal
potential
solar
cells
applications.
Heliyon,
Год журнала:
2024,
Номер
10(7), С. e29143 - e29143
Опубликована: Апрель 1, 2024
The
human
body
is
affected
by
ultraviolet
radiation
because
it
can
penetrate
and
harm
bodily
cells.
Although
skin
cancer
early
aging
are
consequences
of
prolonged
exposure
to
(UV)
rays,
sun
rays
signify
immediate
excessive
exposure.
In
this
context,
some
structural,
optical,
electrical,
mechanical
properties
the
beryllium-based
cubic
fluoro-perovskite
RBeF
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Авг. 24, 2024
In
the
modern
era,
major
problem
is
solving
energy
production
and
consumption.
For
this
purpose,
perovskite
materials
meet
these
issues
fulfill
at
a
low
cost.
Density
functional
theory
Cambridge
Serial
Total
Energy
Package
(CASTEP)
are
used
to
examine
characteristics
of
cubic
inorganic
perovskites
RPbBr3
(R
=
Cs,
Hg,
Ga).
context
generalized
gradient
approximation
(GGA),
ultrasoft
pseudo-potential
plane
wave
technique
Perdew–Burke–Ernzerhof
exchange–correlation
for
investigations.
Structural,
mechanical,
electronics,
optical
properties
investigated
using
CASTEP
code.
According
structural
properties,
compounds
have
nature
with
space
221
(Pm3m).
Compounds
formation
(−
3.46,
−
2.21,
3.14
eV)of
(CsPbBr3,
HgPbBr3,
GaPbBr3)
phonon
calculations
studied
find
that
stable.
The
results
our
investigation
show
narrow
bandgaps
direct
kind,
1.85
eV
CsPbBr3,
1.56
1.71
GaPbBr3,
respectively,
indicating
they
may
be
improve
conductivity.
Additionally,
anisotropy
(2.135,
3.651,
10.602),
Pugh's
ratio
(1.87,
2.25,
2.14),
Poison's
(0.27,
0.31,
0.29)
traits
display
ductile
nature.
CsPbBr3
compound
showed
significant
conductivity
absorption
in
terms
their
especially
visible
region,
which
makes
them
suitable
use
solar
cell
applications
as
well
LED
applications.
Green Energy and Environmental Technology,
Год журнала:
2024,
Номер
3
Опубликована: Авг. 1, 2024
Energy
and
environment
are
two
of
the
most
important
issues
our
time
on
a
worldwide
scale.
Photocatalysis
is
environmentally
friendly
answer
to
these
issues.
Perovskite-based
materials
have
sparked
attention
due
their
low
cost
lack
toxicity.
Substitutable
solar
energy
semiconductor
photocatalytic
technologies
essential
ways
reduce
or
avert
global
catastrophes
concerns.
It
estimated
that
over
one
thousand
different
such
as
KGaO
3
RbMg
2
Ti
O
10
been
tested
for
potential
photocatalysts
recently.
Among
many
endeavors,
production
seen
crucial
technique
using
long-term
environmental
reasons.
Many
(RbGaO
)
previously
combined.
A
photoelectrochemical
cell
device
converts
light
electricity
via
reaction.
The
sun
major
source
power.
Clean
hydrogen
generated
by
photocatalyst,
which
removes
both
inorganic
organic
contaminants
from
water.
Photocatalysts
operate
whole
spectrum
developed
result
significant
advances
in
this
area.
various
produced
so
far,
single-
double-perovskite-based
received
lot
attention.
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Окт. 23, 2024
Prospective
use
of
perovskite
hydride
materials
in
H
storage
a
crucial
element
clean
energy
systems
has
drawn
lot
attention.
The
structural,
electrical,
mechanical,
thermodynamic,
and
qualities
Na
