Halide
perovskite-based
alloys
provide
a
means
to
tailor
optoelectronic
properties,
but
the
molar
fraction
of
each
element
impacts
stability,
crucial
factor
for
longevity
perovskite
solar
cells
(PSCs).
Thus,
enhancing
atomistic
understanding
how
variations
in
halide
composition
affect
PSCs
enables
simultaneous
improvements
both
stability
and
photovoltaic
performance.
Using
density
functional
theory
calculations,
we
study
role
alloy
structural,
energetic,
properties.
Building
on
success
recent
experiments,
explore
triple-cation
Cs0.25MA0.25
FA0.50Pb(X
′
x
X
1
–
)3
perovskites,
where
=
I,
Br,
Cl,
with
nine
concentrations
range
0
≤
1,
six
configurations
mixed-halide
composition.
We
found
positive
excess
energies
majority
all
combinations
large
dispersion
different
composition;
furthermore,
lowest
energy
was
FA0.50Pb(Br
Cl
)3,
which
is
explained
by
smallest
difference
atomic
radii
between
Br
compared
remaining
(Clx
I1
,
Brx
)
highest
Coulomb
attraction
due
effective
charges
species
Pb
Cl.
Nevertheless,
compositions
high
concentration
iodine
(I)
(specifically,
>
0.75),
lower
observed,
along
more
negative
values
formation
enthalpy
band
gap
ranging
from
1.25
eV
1.72
falling
within
Shockley–Queisser
limit
optimal
efficiency.
This
leads
theoretical
power
conversion
efficiency
21%
29
%.
Furthermore,
analyzed
numerous
physical-chemical
descriptors,
used
explain
our
reported
trends.
Nature Communications,
Journal Year:
2024,
Volume and Issue:
15(1)
Published: March 2, 2024
Abstract
All-small-molecule
organic
solar
cells
with
good
batch-to-batch
reproducibility
combined
non-halogen
solvent
processing
show
great
potential
for
commercialization.
However,
of
all-small-molecule
are
rarely
reported
and
its
power
conversion
efficiencies
very
difficult
to
improve.
Herein,
we
designed
synthesized
a
small
molecule
donor
BM-ClEH
that
can
take
advantage
strong
aggregation
property
induced
by
intramolecular
chlorine-sulfur
non-covalent
interaction
improve
molecular
pre-aggregation
in
tetrahydrofuran
corresponding
micromorphology
after
film
formation.
Tetrahydrofuran-fabricated
based
on
BM-ClEH:BO-4Cl
achieved
high
15.0%
binary
device
16.1%
ternary
under
thermal
annealing
treatment.
In
contrast,
weakly
aggregated
BM-HEH
without
bond
is
almost
inefficient
same
conditions
due
poor
disordered
π-π
stacking,
indistinct
phase
separation
exciton
dissociation.
This
work
promotes
the
development
provides
further
guidance.
PRX Energy,
Journal Year:
2025,
Volume and Issue:
4(1)
Published: Jan. 14, 2025
In
this
work,
we
demonstrate
that
time-resolved
photoluminescence
data
of
metal
halide
perovskites
can
be
effectively
evaluated
by
combining
Bayesian
inference
with
a
Markov-chain
Monte-Carlo
algorithm
and
physical
model.
This
approach
enables
us
to
infer
high
number
parameters
govern
the
performance
perovskite-based
devices,
alongside
probability
distributions
those
parameters,
as
well
correlations
among
all
parameters.
Via
studying
set
halfstacks,
comprising
electron-
hole-transport
materials
contacting
perovskite
thin
films,
determine
surface
recombination
velocities
at
these
interfaces
precision.
From
inferred
simulate
intensity-dependent
quantum
efficiency
compare
it
experimental
data.
Finally,
estimate
mobility
values
for
vertical
charge-carrier
transport,
which
is
perpendicular
plane
substrate,
samples
using
our
approach.
Since
estimation
derived
from
diffusion
over
length
scale
film
thickness
in
direction,
highly
relevant
transport
photovoltaic
light-emitting
devices.
Our
coupling
spectroscopic
measurements
advanced
computational
analysis
will
help
speed
up
scientific
research
field
optoelectronic
devices
exemplifies
how
carefully
constructed
algorithms
derive
valuable
plurality
information
simple
datasets.
We
expect
expanded
variety
other
techniques
method
applicable
semiconductors.
Published
American
Physical
Society
2025
Energy & Environmental Science,
Journal Year:
2024,
Volume and Issue:
17(20), P. 7566 - 7599
Published: Jan. 1, 2024
This
work
summarizes
various
degradation
mechanisms
relevant
for
perovskite
photovoltaics
on
different
levels
from
the
single
layers
over
(tandem)
solar
cells
to
modules
hereof
and
their
mitigation
strategies
enable
reliable
modules.
Energy & Environmental Science,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
Augmenting
characterization
methods
with
deep
learning
and
other
machine
allows
the
identification
of
material
inconsistencies,
device
performance
predictions,
generation
in
situ
AI
recommendations.
Advanced Energy Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 12, 2025
Abstract
Organic
photovoltaics
(OPV)
now
can
exceed
20%
power
conversion
efficiency
in
single
junction
solar
cells.
To
close
the
remaining
gap
to
competing
technologies,
both
fill
factor
and
open‐circuit
voltage
must
be
optimized.
The
Langevin
reduction
is
a
well‐known
concept
that
measures
degree
which
charge
extraction
favored
over
recombination.
It
therefore
ideally
suited
as
an
optimization
target
high‐throughput
workflows;
however,
its
evaluation
so
far
requires
expert
interaction.
Here,
integrated
workflow
presented,
able
obtain
within
few
seconds
with
high
accuracy
without
human
intervention
thus
for
autonomous
experiments.
This
achieved
by
combining
evidence
from
UV–vis
spectra,
current–voltage
curves,
novel
implementation
of
microsecond
transient
absorption
kinetics
allowing,
first
time,
intrinsic
determination
cross‐sections,
crucial
reporting
stationary
densities.
method
demonstrated
varying
donor:acceptor
ratio
performance
OPV
blend
PM6:Y12.
reproducibility
allows
find
strictly
exponential
relationship
between
PM6
exciton
energy
factor.
Advanced Functional Materials,
Journal Year:
2024,
Volume and Issue:
34(28)
Published: March 13, 2024
Abstract
Organic
solar
cells
(OSCs)
are
uniquely
suited
for
semitransparent
applications
due
to
their
adjustable
absorption
spectrum.
However,
most
high‐performance
reported
date
based
on
materials
that
have
shown
high
power
conversion
efficiency
opaque
devices.
A
model
is
therefore
presented
assess
the
optimum
and
transparency
a
specific
donor
acceptor
bandgap.
The
characteristics
of
both
modeled
with
spectral
data
typical
absorber
from
literature
which
adjusted
achieve
desired
bandgap
value.
results
show
three
distinct
regions
light
utilization
(LUE)
if
photopic
curve
employed
as
weighting
function
(corresponding
window
applications),
broad
maximum
plant
action
spectrum
greenhouse
applications).
When
comparing
these
findings
experimental
values,
it
evident
bandgaps
used
studies
do
not
correspond
maxima
identified
by
simulation
model.
analysis
energy
levels
molecules
recorded
in
confirms
all
LUE
chemically
feasible
so
performance
OSCs
can
be
further
improved
designing
optimized
spectra.
The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
unknown, P. 9894 - 9904
Published: Sept. 20, 2024
Transparent
photovoltaics
are
garnering
significant
interest
for
power
generation
in
applications
where
light
transmission
is
required.
Metal
halide
perovskites
have
emerged
as
one
of
the
most
lucrative
material
classes
such
device
architectures
due
to
their
exceptional
optoelectronic
properties,
and
compositional
versatility
enabling
a
wide
range
transparency
levels.
While
research
has
primarily
focused
on
semitransparent
solar
cell
architectures,
colored
appearance,
efficiency
limitations
hinder
practical
applicability.
In
this
perspective,
we
look
at
semiopaque
perovskite
cells
an
alternative
technological
approach
that
comprises
partially
covered
surfaces
enable
transmission.
Our
comparative
analysis
reveals
devices
potential
superior
efficiencies
while
maintaining
color-neutral
appearance.
These
benefits
met
with
number
hurdles,
which
provide
key
areas
future
innovation
see
realization
real
world
applications.
