Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Янв. 24, 2025
From
the
time
of
discovery,
CH3NH3SnI3
has
been
a
promising
candidate
in
photovoltaics
due
to
its
outstanding
optoelectronic
properties.
However,
stabilization
was
not
easy
achieve
CH3NH3SnI3-based
solar
cells.
Because
used
as
an
absorber,
naturally-occurring
self-doping
property
spontaneously
modified
band
alignment,
which
increased
carrier
recombination
and
decreased
efficiency
cell
gradually.
In
this
paper,
for
first
time,
we
have
presented
detailed
study
on
use
hole
transport
layer
prototype
having
configuration:
CH3NH3SnI3/CZTS/CdS/ZnO/AZO,
using
SCAPS
software.
To
understand
effect
spontaneous
performance,
analysis
variation
performance
parameters,
alignment
conduction
band,
valance
Fermi
levels,
charge
density,
current
conductance,
capacitance
rate
performed
function
increasing
concentration.
It
found
that,
when
layer,
inherent
became
helpful
trait
increase
extraction
enhanced
our
device
efficiency.
Thus,
transformed
from
curse
boon
leveraged
device.
Energy & Fuels,
Год журнала:
2024,
Номер
38(9), С. 8199 - 8217
Опубликована: Апрель 15, 2024
Recently,
lead-free
halide
perovskites
have
exhibited
outstanding
optical
absorption,
enhanced
stability,
tunable
bandgap,
high
carrier
mobility,
nontoxicity,
availability
of
raw
materials,
and
low
cost.
In
this
research,
A-cations
modified
the
structural,
electronic,
optical,
mechanical,
solar
cell
performance
inorganic
novel
A3NCl3
(A
=
Ba,
Sr,
Ca)
perovskites,
which
were
deeply
investigated
using
DFT
SCAPS-1D
simulation
software.
Initially,
we
employed
Perdew–Burke–Ernzerhof
(PBE)
hybrid
functional
(HSE)
within
quantum
espresso
theory
framework.
The
electronic
structures
are
utilized
to
analyze
provide
explanations
for
real
imaginary
portions
dielectric
function,
absorption
coefficient,
energy
loss
function.
After
profound
investigation,
materials
exhibit
a
semiconducting
nature
with
direct
bandgap
mechanically
stable.
Phonon
studies
also
confirmed
stability
perovskites.
values
found
be
0.58(1.20),
1.258(1.75),
1.683(2.30)
eV
PBE(HSE),
respectively,
Ba3NCl3,
Sr3NCl3,
Ca3NCl3
absorbers,
decreased
as
A-cation
changed
from
Ba
Sr
Ca.
Subsequently,
all
optimized
applied
proposed
structure
Al/FTO/SnS2/A3NCl3/Au
analysis
via
SCAPS-1D.
Additionally,
analyzed
effects
varying
absorber
thickness,
acceptor
density,
well
bulk
defect
density
on
configuration's
overall
performance.
We
J–V
QE
characteristics.
deep
analysis,
Al/FTO/SnS2/Ba3NCl3/Au
has
shown
highest
power
conversion
efficiency
(PCE)
28.81%
JSC
38.26
mA/cm2,
FF
79.91%,
VOC
0.94
V.
Although
PCE
was
at
18.11%
8.54%
16.79
7.04
86.44%
88.10%,
1.24
1.37
V
Al/FTO/SnS2/Sr3NCl3/Au
Al/FTO/SnS2/Ca3NCl3/Au
structures,
respectively.
outcomes
these
simulations
offer
insightful
information
that
will
helpful
in
experimental
construction
effective
A3NCl3-based
perovskite
cells.
Energy & Fuels,
Год журнала:
2024,
Номер
38(8), С. 7260 - 7278
Опубликована: Март 28, 2024
Highly
efficient,
stable
perovskite
solar
cells
(PSCs)
are
investigated
using
barium
(Ba)-based
homologous
series
compound
materials
such
as
Ba3MBr3
(M
=
As,
P,
Sb,
and
N)
absorbers
due
to
their
exceptional
light-absorbing
stability
qualities.
Despite
achieving
a
power
conversion
efficiency
(PCE)
of
approximately
25%
with
lead
(Pb)-based
perovskites,
significant
challenges
persist
absorbing
efficacy
environmental
instability.
Our
study
employs
first-principles
calculations
(Density
Functional
Theory;
DFT)
SCAPS-1D
simulation
unveil
the
electronic,
mechanical,
optical,
cell
characteristics
compounds.
These
compounds
exhibit
unique
geometric
structures,
suitable
band
charge
density
distributions,
partial
states
(PDOS),
direct
band-gaps
ranging
from
0.532
0.976
eV.
Investigation
into
photoconversion
in
structures
utilizing
SnS2
electron
transport
layers
(ETL)
reveals
peak
PCE
≈29.8%
Ba3PBr3-absorber
heterostructure,
VOC
0.720
V,
JSC
49.50
mA
cm–2,
FF
83.30%,
quantum
(QE)
≥
90%
range
300–1200
nm
AM1.5G
spectra.
The
combined
(DFT
SCAPS-1D)
studies
provide
detailed
insights
Ba-based
perovskites
necessary
resources
for
fabricating
high-efficiency,
inorganic
PSCs
advanced
photovoltaic
technology.
