International Journal of Modern Physics B,
Год журнала:
2024,
Номер
unknown
Опубликована: Май 14, 2024
In
this
work,
we
delve
into
the
investigation
of
structural,
electronic,
and
optical
properties
Ba
2
NbBiS
6
TaSbS
chalcogenide-based
double
perovskites,
which
are
structured
in
cubic
space
group
[Formula:
see
text]
form.
We
have
performed
first-principles
calculations
using
density
functional
theory
(DFT)
to
study
above
properties.
The
electronic
band
structure
states
compound
been
investigated,
their
results
show
that
exhibit
a
semiconducting
nature
with
an
indirect
energy
gap
1.680[Formula:
text]eV
1.529[Formula:
text]eV,
respectively.
Furthermore,
was
conducted
on
compounds
throughout
range
spanning
from
0[Formula:
55[Formula:
text]eV.
This
focused
many
parameters,
including
dielectric
functions,
reflectivity,
refractive
index,
extinction
coefficient,
conductivity,
electron
loss.
data
obtained
reveals
all
demonstrate
isotropy
polarization.
it
has
noted
our
absorption
inside
ultraviolet
(UV)
region.
Consequently,
these
materials
hold
promise
as
potential
candidates
for
various
applications,
such
UV
photodetectors,
light
emitters,
power
electronics.
is
primarily
attributed
inherent
limits
presence
prominent
peaks
spectral
range.
brief,
chemical
mutation
techniques
employed
manipulate
characteristics
double-sulfide
perovskites
develop
durable
environmentally
friendly
perovskite
suitable
solar
purposes.
Results in Physics,
Год журнала:
2024,
Номер
62, С. 107845 - 107845
Опубликована: Июнь 22, 2024
Owing
to
their
outstanding
performance,
environmental
friendliness
and
stability,
perovskite
materials
are
becoming
very
important
for
solar
cells,
renewable
energy
sources
thermoelectric
generators.
This
work
uses
the
first-principles
approach
explore
structural,
electronic,
optical
elastic
characteristics
of
K2ScCuF6
K2YCuF6
double
perovskites.
The
negative
formation
in
Birch-Murnaghan
confirms
stability
compounds
Fm3m
(2
2
5)
space
group.
analysis
electronic
properties
concluded
that
both
narrow
band
gap
semiconductors
materials,
having
1.2
2.3
eV
bandgap
energies,
respectively.
was
further
verified
by
density
states.
mechanical
ductility
anisotropic
nature
shown
analyzing
constants.
In
addition,
showed
transparency
at
low
values
but
transmission
absorption
higher
levels.
These
interesting
results
imply
have
significant
potential
light-emitting
diodes
(LEDs),
smart
windows,
displays
sensors.
International Journal of Modern Physics B,
Год журнала:
2024,
Номер
unknown
Опубликована: Май 14, 2024
In
this
work,
we
delve
into
the
investigation
of
structural,
electronic,
and
optical
properties
Ba
2
NbBiS
6
TaSbS
chalcogenide-based
double
perovskites,
which
are
structured
in
cubic
space
group
[Formula:
see
text]
form.
We
have
performed
first-principles
calculations
using
density
functional
theory
(DFT)
to
study
above
properties.
The
electronic
band
structure
states
compound
been
investigated,
their
results
show
that
exhibit
a
semiconducting
nature
with
an
indirect
energy
gap
1.680[Formula:
text]eV
1.529[Formula:
text]eV,
respectively.
Furthermore,
was
conducted
on
compounds
throughout
range
spanning
from
0[Formula:
55[Formula:
text]eV.
This
focused
many
parameters,
including
dielectric
functions,
reflectivity,
refractive
index,
extinction
coefficient,
conductivity,
electron
loss.
data
obtained
reveals
all
demonstrate
isotropy
polarization.
it
has
noted
our
absorption
inside
ultraviolet
(UV)
region.
Consequently,
these
materials
hold
promise
as
potential
candidates
for
various
applications,
such
UV
photodetectors,
light
emitters,
power
electronics.
is
primarily
attributed
inherent
limits
presence
prominent
peaks
spectral
range.
brief,
chemical
mutation
techniques
employed
manipulate
characteristics
double-sulfide
perovskites
develop
durable
environmentally
friendly
perovskite
suitable
solar
purposes.
