International Journal of Quantum Chemistry,
Год журнала:
2024,
Номер
124(15)
Опубликована: Июль 17, 2024
Abstract
First
principles
calculations
have
been
performed
using
full
potential
linearized
augmented
plane
wave,
FP‐LAPW,
within
Wien2k
to
elucidate
structural,
elastic,
mechanical,
phonon,
electronic
and
optical
properties
of
lead
free
halide
perovskites
.
The
energy
volume
curve
fitting
is
used
examine
structural
stability.
For
optimization
mechanical
properties,
we
employed
Perdew–Burke–Ernzerhof
generalized
gradient
approximation
PBEsol,
revised
for
solids,
exchange
correlation
functional.
optimized
lattice
constant
3.631
4.349Å.
elastic
,
are
computed
extract
different
parameters
like
Poisson's
ratio,
Pugh's
bulk
modulus,
shear
Young's
anisotropic
Cauchy
pressure
constant.
exhibit
greater
dynamical
stability
than
calculated
by
TB‐mBJ
SCAN
potentials
in
addition
PBEsol.
band
gap
4.71
6.01
eV
with
both
indirect
materials.
response
these
against
wide
range
incident
electromagnetic
radiation
assessed
calculating
absorption,
reflection,
conductivity,
dielectric
constant,
loss
function
refraction.
Strong
high
conductivity
low
reflectivity
indicates
that
promising
materials
photovoltaic
applications.
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
