Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field
The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
unknown, P. 12362 - 12369
Published: Dec. 9, 2024
Metal
halide
perovskites
are
promising
optoelectronic
materials
with
excellent
defect
tolerance
in
carrier
recombination,
believed
to
arise
largely
from
their
unique
soft
lattices.
However,
weak
lattice
interactions
also
promote
ion
migration,
leading
serious
stability
issues.
Grain
boundaries
(GBs)
have
been
experimentally
identified
as
the
primary
migration
channels,
but
relevant
mechanism
remains
elusive.
Using
molecular
dynamics
a
machine
learning
force
field,
we
directly
model
at
common
CsPbBr3
GB.
We
demonstrate
that
as-built
GB
model,
containing
6400
atoms,
experiences
structural
reconstruction
over
several
nanoseconds,
and
only
Br
atoms
diffuse
after
that.
A
fraction
of
near
either
migrate
toward
center
or
along
through
different
channels.
Increasing
temperature
not
accelerates
via
Arrhenius
activation
allows
more
migrate.
The
energies
much
lower
than
bulk
due
large-scale
distortions
favorable
non-stoichiometric
local
environments
available
GBs.
Making
composition
stoichiometric
by
doping
annealing
can
suppress
migration.
reported
results
provide
valuable
atomistic
insights
into
properties
metal
perovskites.
Language: Английский
Peering into interfaces in perovskite solar cells: A first-principles perspective
Xiang-lin LIU,
No information about this author
Jinshan Li,
No information about this author
Xie Zhang
No information about this author
et al.
Journal of Physics Condensed Matter,
Journal Year:
2025,
Volume and Issue:
37(15), P. 151502 - 151502
Published: Feb. 24, 2025
Over
the
past
decade,
perovskite
solar
cells
(PSCs)
have
experienced
a
rapid
development.
The
remarkable
increase
in
photoelectric
conversion
efficiency
demonstrates
great
promise
of
halide
perovskites
field
photovoltaics.
Despite
excellent
photovoltaic
performance,
further
efforts
are
needed
to
enhance
and
stability.
Interfacial
engineering
plays
crucial
role
enhancing
stability
PSCs,
enabling
champion
sustain
power
above
26%
for
over
1000
h.
As
powerful
theoretical
tool
characterizing
interfaces
first-principles
calculations
contributed
understanding
interfacial
properties
guiding
materials
design.
In
this
Perspective,
we
highlight
recent
progress
theoretically
profiling
between
other
materials,
focusing
on
effects
energy
band
alignment
electronic
structure
carrier
transport
at
interfaces.
These
help
reveal
atomic
interfaces,
provide
important
guidance
experimental
research
device
optimization.
We
also
analyze
potential
strategies
separation
discuss
challenges
accurate
modeling
which
will
understand
fundamental
physics
PSCs
guide
their
Language: Английский
Microstructure-modulated conductive filaments in Ruddlesden-Popper perovskite-based memristors and their application in artificial synapses
Materials Today Physics,
Journal Year:
2025,
Volume and Issue:
unknown, P. 101708 - 101708
Published: March 1, 2025
Language: Английский
Using the Transversal Admittance to Understand Organic Electrochemical Transistors
Advanced Science,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 25, 2024
The
transient
behavior
of
organic
electrochemical
transistors
(OECTs)
is
complex
due
to
mixed
ionic-electronic
properties
that
play
a
central
role
in
bioelectronics
and
neuromorphic
applications.
Some
works
applied
impedance
spectroscopy
OECTs
for
understanding
transport
the
frequency-dependent
response
devices.
transversal
admittance
(drain
current
vs
gate
voltage)
used
sensing
However,
general
theory
admittance,
until
now,
has
been
incomplete.
derive
model
combines
electronic
motion
along
channel
vertical
ion
diffusion
by
insertion
from
electrolyte,
depending
on
several
features
as
chemical
capacitance,
coefficient
ions,
mobility.
Based
charge
conservation
equations,
it
shown
produces
standard
result
intercalation
systems,
while
contains
parameters
hole
accumulation
channel.
spectral
shapes
drain
currents
spectra
are
established
reference
equivalent
circuit
models
impedances,
describe
well
measurements
PEDOT:PSS
OECT.
New
insights
provided
determination
mobility
ratio
between
currents.
Language: Английский
Exciton Transport in Perovskite Materials
Advanced Materials,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 30, 2024
Halide
perovskites
have
emerged
as
promising
materials
for
a
wide
variety
of
optoelectronic
applications,
including
solar
cells,
light-emitting
devices,
photodetectors,
and
quantum
information
applications.
In
addition
to
their
desirable
optical
electronic
properties,
halide
provide
tremendous
synthetic
flexibility
through
variation
not
only
chemical
composition
but
also
structure
morphology.
At
the
heart
use
in
technologies
is
interaction
light
with
excitations
form
excitons.
This
review
discusses
properties
behavior
excitons
perovskite
materials,
particular
emphasis
on
low-dimensional
effects
nanoscale
morphology
excitonic
behavior.
The
basic
theory
energy
migration
semiconductor
nanomaterials
introduced,
novel
observations
that
evolved
our
current
understanding
are
explored.
Finally,
many
important
questions
remain
unanswered
presented
exciting
emerging
directions
exciton
physics
discussed.
Language: Английский
Organic Surface Doping for High‐Performance Perovskite Transistors
Advanced Functional Materials,
Journal Year:
2024,
Volume and Issue:
35(2)
Published: Aug. 29, 2024
Abstract
Quasi‐2D
perovskites
have
attracted
significant
attention
because
of
their
environmental
robustness
and
superior
long‐term
stability
compared
with
3D
counterparts.
However,
they
typically
consist
a
mixture
multiple
quantum
wells
different
optoelectrical
properties,
which
degrades
the
electronic
properties
hinders
further
applications.
Here,
to
challenge
this
issue,
surface
p‐doping
strategy
involving
introduction
thiophene‐containing
polymer
onto
quasi‐2D
tin
is
reported.
The
ions
in
effectively
interact
sulfur
atoms
thiophene
moieties,
thereby
generating
hole
carriers
inducing
p‐doping.
resulting
doped
exhibit
excellent
crystallinity,
lower
trap
density,
enhanced
charge
carrier
transport
capability
along
perovskite
semiconductor
channels.
Consequently,
perovskite‐based
transistors
high
field‐effect
mobility
53
cm
2
V
−1
s
(7
for
control
device)
an
outstanding
on/off
ratio
(>10
7
),
together
operational
stability.
Language: Английский
Perovskite Field-Effect Transistor Memory Employing a Large Grain Sized α-Phase Formamidinium Lead Triiodide
Donghyeok Kim,
No information about this author
Young Ran Park,
No information about this author
Chanhyeok Kim
No information about this author
et al.
ACS Applied Electronic Materials,
Journal Year:
2024,
Volume and Issue:
6(9), P. 6561 - 6568
Published: Aug. 27, 2024
Halide
perovskite
materials
have
emerged
as
highly
promising
candidates
for
a
wide
range
of
electrical
and
optical
devices
due
to
their
high
charge
carrier
mobility,
tunable
band
gaps,
facile
manufacturability.
However,
potential
use
active
channels
in
field-effect
transistor
(FET)
memory
remains
underexplored,
primarily
challenges
related
operational
instability
the
control
interfaces
crystallinity.
Here,
we
present
significant
advancement
(PeFET)
devices,
utilizing
large
grain-sized
α-phase
formamidinium
lead
triiodide
(FAPbI3).
The
FAPbI3
was
synthesized
using
black
powder
method
with
MACl
MDACl2
additives,
resulting
enhanced
crystallinity
well-defined
energy
bandgap.
Additionally,
it
demonstrated
excellent
stability
external
environmental
conditions,
such
humidity
(≥40
RH
%)
thermal
conditions
(≤150
°C).
Using
this
method,
fabricated
PeFET
anticlockwise
p-type
switching
behavior
an
ION/IOFF
ratio
1.34
±
0.54
×
103
durability
over
100
continuous
sweeping
cycles
under
ambient
conditions.
We
propose
mechanism
that
relies
on
combined
effects
mixed
ionic-electronic
conduction
trapping
detrapping
at
interface
between
SiO2.
Language: Английский