Physica Scripta,
Год журнала:
2023,
Номер
99(1), С. 015911 - 015911
Опубликована: Ноя. 23, 2023
Abstract
In
few
recent
years,
great
and
significant
efforts
are
devoted
from
researcher
all
over
the
world
to
pursue
revolution
of
photovoltaic’s
materials
their
uses
in
various
applications.
present
work,
a
series
ab-initio
simulations
based
on
density
functional
theory
DFT
plane
wave
pseudo-potential
(PW-PP)
method
hence
performed
towards
perselenoborate
ABSe
3
(A
=
Rb,Cs)
for
first
time
along
three
main
polarizations
incident
directions
[100],
[010]
[001]
with
aim
exploring
structural,
electronic,
optical
elastic
properties.
The
generalized
gradient
approximation
Perdew–Burke–Ernzerhof
(GGA-PBE)
carried
out
CASTEP
code
is
used
exchange–correlation
potential.
computed
results
showed
that
structural
properties
investigated
compounds
very
good
agreement
available
experimental
data,
showing
current
calculations
quite
accurate.
Moreover,
states
electronic
band
structure
reveal
RbBSe
(CsBSe
)
exhibit
direct
gap
semiconductor
nature
1.66
eV
(1,82
eV)
respectively
within
optimal
range
1eV–2eV
required
applications
makes
them
having
potential
obtain
efficient
Perovskite
solar
cell
PSC.
Additionally,
our
finding
two
strong
absorption
(prominent
peaks
up
2,4
×
10
5
cm
−1
UV
range,
while
real
part
refractive
index
was
2.62
(2.60)
which
might
be
beneficial
photovoltaic
application
(top
cell)
Also,
high
conductivity
(∼10
15
sec
found
observed
visible
ultraviolet
(1.7
30
eV).
lower
reflectivity
seen
by
R
b
BSe
compared
C
s
larger
energy
spectrum
electromagnetic
radiation
suggests
compound
more
suitable
Further,
once
constants
obtained,
calculated
mechanical
properties,
bulk
modulus
(B),
shear
(G),
ratio
B/G,
Young’s
(E),
Poisson’s
(
ν
),
anisotropy
universal
U
calculated.
Our
indicate
CsBSe
less
hardness
,
leads
have
character
ionic
ductile
than
.
calculation
value
θ
D
predicted
appears
low
closely
related
many
physical
such
as
specific
heat
melting
temperature.
Finally,
another
way
investigating
stability,
where
both
mechanically
stable
since
constant
perfectly
satisfied
Born
stability
criteria,
flexible
brittle.
we
hope
these
will
helpful
designing
optoelectronic
devices.
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(23), С. 13104 - 13104
Опубликована: Дек. 6, 2024
The
advent
of
two-dimensional
(2D)
materials
and
their
capacity
to
form
van
der
Waals
(vdW)
heterostructures
has
revolutionized
numerous
scientific
fields,
including
electronics,
optoelectronics,
energy
storage.
This
paper
presents
a
comprehensive
investigation
bandgap
engineering
band
structure
prediction
in
2D
vdW
utilizing
density
functional
theory
(DFT).
By
combining
various
materials,
such
as
graphene,
hexagonal
boron
nitride
(h-BN),
transition
metal
dichalcogenides,
blue
phosphorus,
these
exhibit
tailored
properties
that
surpass
those
individual
components.
Bandgap
represents
an
effective
approach
addressing
the
limitations
inherent
material
properties,
thereby
providing
enhanced
functionalities
for
range
applications,
transistors,
photodetectors,
solar
cells.
Furthermore,
this
study
discusses
current
challenges
associated
with
highlights
future
prospects
aimed
at
unlocking
full
potential
advanced
technological
applications.
Nanotechnology Reviews,
Год журнала:
2024,
Номер
13(1)
Опубликована: Янв. 1, 2024
Abstract
It
has
been
studied
that
both
two-dimensional
(2D)
MoS
2
and
V
O
5
,
which
are
classified
as
transition
metal
dichalcogenides
oxides,
good
photocatalyst
materials.
For
this
purpose,
the
hydrothermal
method
was
practiced
to
synthesize
5(1−
x
)
2(
(
X
=
1–5%
w/w)
nanocomposites
with
different
w/w
weight
percent
of
a
prominent
under
laser
irradiation
for
2,
4,
6,
8,
10
min
tune
photocatalytic
degradation
industrial
wastage
water.
The
surface
2D
molybdenum
nanolayered
matrix
efficaciously
decorated
nanoparticles.
crystal
phase
layered
structures
samples
were
verified
by
X-ray
diffraction
scanning
electron
microscopy,
atomic
force
photoelectron
spectroscopy
respectively.
In
range
UV
visible
spectrum,
increment
in
light
absorption
from
3.6
14.5
Ω
−1
cm
an
increase
active
108
169
μ
mathvariant="normal">m
2
{{\rm{\mu
}}{\rm{m}}}^{2}
increased
doping
percentage.
Furthermore,
dielectric
findings
like
complex
function,
tangent
loss,
electrical
conductivity,
quality
factors,
impedance
studied.
According
photoluminescence
studies,
intensity
peaks
decreases
when
time
percentages
increased.
As
result,
small
peak
indicates
decrement
rate
electron–hole
pair
recombination,
increases
capacity
separation.
Thermo-gravimetric
analysis
differential
thermal
results
revealed
loss
decreased
0.69
0.35
mg
stability
concentrations.
Methylene
blue
degraded
150
min,
proving
prepared
-doped
material
stable
economically
low-cost
nanocomposite
activity.
Technium BioChemMed,
Год журнала:
2024,
Номер
9, С. 28 - 40
Опубликована: Авг. 1, 2024
A
First-principles
based
study
to
investigate
the
different
properties
of
telluride
(Te)
materials
XTe
(X=
Pb,
Cd,
Nb)
such
as
structural,
electronic,
optical,
and
thermal
properties.
The
bandgap
was
originate
significantly
decrement
from
1.50
eV
0.00
eV.
Under
exploration
Nb
are
appropriate
periodic
elements
for
in
materials.
nature
obtaining
direct
furthermore
show
that
proficient
semiconductors.
Niobium
(Nb)
is
more
advantageous
than
Pb
Cd.
By
substituting
X=
at
corner
sites
additional
gamma
were
participated
electronic
energy
band
gap
(Eg).
It
also
examined
optical
peaks
shifted
toward
larger
due
gap.
Thermal
impact
on
macroscopic
compounds
predicted
using
quasi-harmonic
Debye
model.
variations
enthalpy
(U-U),
entropy
(S-S),
heat
capacity,
temperature,
free
with
temperature
function
obtained
successfully.
Moreover,
small
band-gap
semiconducting
Telluride
reveal
low
conductivities
a
prominent
which
curious
simple
cubic
structured
These
electrical,
have
made
them
practical
novel
optoelectronic
device
applications.
Physica Scripta,
Год журнала:
2024,
Номер
99(10), С. 105949 - 105949
Опубликована: Авг. 27, 2024
Abstract
The
excellent
thermal
performance
and
adjustable
optoelectronic
characteristics
distinguish
the
ternary
semiconductors.
Using
state-of-the-art
density
functional
theory,
optoelectronic,
thermoelectric
of
new
Mo
2
X
3
S
(X
=
Se,
Te)
chalcogenides
are
studied.
predicted
band
gap
values
with
TB-mBJ
for
Se
Te
materials
were
1.41
eV
2.10
eV,
respectively.
For
their
possible
employment
in
applications,
components
complex
dielectric
function
vital
optical
calculated
an
increase
replacement
to
Te,
peaks
ε
1
(
ω
)
shifted
higher
energies.
both
show
stronger
absorption
UV
visible
ranges.
Based
on
observed
reflection
spectrum,
they
may
used
as
ultraviolet-reflecting
good
efficacy.
Both
have
positive
Seebeck
coefficient
values,
exhibit
p-type
conduction.
material
displays
a
maximum
at
about
500
K
compared
S,
which
leads
ZT.
