ACS Applied Materials & Interfaces,
Journal Year:
2024,
Volume and Issue:
16(10), P. 12731 - 12743
Published: Feb. 29, 2024
Efficient
and
rapid
screening
of
target
materials
in
a
vast
material
space
remains
significant
challenge
the
field
science.
In
this
study,
first-principles
calculations
machine
learning
algorithms
are
performed
to
search
for
high
out-of-plane
piezoelectric
stress
coefficient
MXene
functional
database
among
1757
groups
noncentrosymmetric
MXenes
with
nonzero
band
gaps,
which
meet
criteria
properties.
For
monatomic
testing
set,
random
forest
regression
(RFR),
gradient
boosting
(GBR),
support
vector
(SVR),
multilayer
perceptron
(MLPR)
exhibit
R2
values
0.80,
0.89,
0.87,
respectively.
Expanding
our
analysis
entire
data
best
active
cycle
finds
more
than
140
22
coefficients
(e31)
exceeding
3
×
10-10
5
C/m,
Moreover,
thermodynamic
stabilities
were
confirmed
giant
9
both
large
in-plane
(d11
>
15
pm/V)
(d31
2
strain
coefficients.
These
findings
highlight
remarkable
capabilities
its
optimization
accelerating
discovery
novel
materials,
emerge
as
highly
promising
candidates
materials.
Chemical Reviews,
Journal Year:
2021,
Volume and Issue:
121(4), P. 2230 - 2291
Published: Jan. 21, 2021
Two-dimensional
(2D)
halide
perovskites
have
emerged
as
outstanding
semiconducting
materials
thanks
to
their
superior
stability
and
structural
diversity.
However,
the
ever-growing
field
of
optoelectronic
device
research
using
2D
requires
systematic
understanding
effects
spacer
on
structure,
properties,
performance.
So
far,
many
studies
are
based
trial-and-error
tests
random
spacers
with
limited
ability
predict
resulting
structure
these
synthetic
experiments,
hindering
discovery
novel
be
incorporated
into
high-performance
devices.
In
this
review,
we
provide
guidelines
successfully
choosing
incorporating
them
crystalline
We
first
a
summary
various
methods
act
tutorial
for
groups
interested
in
pursuing
synthesis
perovskites.
Second,
our
insights
what
kind
cations
can
stabilize
followed
by
an
extensive
review
cations,
which
been
shown
emphasis
optical
properties.
Next,
similar
explanation
used
fabricate
films
desired
Like
section,
will
then
focus
that
devices
how
they
influence
film
With
comprehensive
effects,
rational
selection
made,
accelerating
already
exciting
field.
Advanced Materials,
Journal Year:
2021,
Volume and Issue:
34(1)
Published: Oct. 9, 2021
Metal
halide
perovskites
have
unique
optical
and
electrical
properties,
which
make
them
an
excellent
class
of
materials
for
a
broad
spectrum
optoelectronic
applications.
However,
it
is
with
photovoltaic
devices
that
this
has
reached
the
apotheosis
popularity.
High
power
conversion
efficiencies
are
achieved
lead-based
compounds,
toxic
to
environment.
Tin-based
most
promising
alternative
because
their
bandgap
close
optimal
value
applications,
strong
absorption,
good
charge
carrier
mobilities.
Nevertheless,
low
defect
tolerance,
fast
crystallization,
oxidative
instability
tin
currently
limit
efficiency.
The
aim
review
give
detailed
overview
crystallographic,
photophysical,
properties
tin-based
perovskite
compounds
in
multiple
forms
from
3D
low-dimensional
structures.
At
end,
recent
progress
solar
cells
reviewed,
mainly
focusing
on
detail
strategies
adopted
improve
device
performances.
For
each
subtopic,
current
challenges
outlook
discussed,
stimulate
community
address
important
issues
concerted
manner.
Energy and AI,
Journal Year:
2021,
Volume and Issue:
3, P. 100049 - 100049
Published: Jan. 24, 2021
The
screening
of
advanced
materials
coupled
with
the
modeling
their
quantitative
structural-activity
relationships
has
recently
become
one
hot
and
trending
topics
in
energy
due
to
diverse
challenges,
including
low
success
probabilities,
high
time
consumption,
computational
cost
associated
traditional
methods
developing
materials.
Following
this,
new
research
concepts
technologies
promote
development
necessary.
latest
advancements
artificial
intelligence
machine
learning
have
therefore
increased
expectation
that
data-driven
science
would
revolutionize
scientific
discoveries
towards
providing
paradigms
for
Furthermore,
current
advances
engineering
also
demonstrate
application
technology
not
only
significantly
facilitate
design
but
enhance
discovery
deployment.
In
this
article,
importance
necessity
contributing
global
carbon
neutrality
are
presented.
A
comprehensive
introduction
fundamentals
is
provided,
open-source
databases,
feature
engineering,
algorithms,
analysis
model.
Afterwards,
progress
alkaline
ion
battery
materials,
photovoltaic
catalytic
dioxide
capture
discussed.
Finally,
relevant
clues
successful
applications
remaining
challenges
highlighted.
Journal of Materials Chemistry A,
Journal Year:
2023,
Volume and Issue:
11(42), P. 22551 - 22589
Published: Jan. 1, 2023
Our
analysis
of
the
current
literature
shows
that
advances
in
extractive
technologies
for
U/Li
recovery
lie
at
intersection
between
molecular
simulation,
nanotechnology
and
materials
science,
electrochemistry,
membrane
engineering.
ACS Energy Letters,
Journal Year:
2023,
Volume and Issue:
8(3), P. 1424 - 1433
Published: Feb. 15, 2023
Interface
passivation
using
an
ammonium
salt
can
effectively
improve
the
power
conversion
efficiency
(PCE)
of
perovskite
solar
cells
(PSCs).
Despite
significant
PCE
improvement
achieved
in
previous
studies,
selection
criteria
for
salts
are
not
fully
understood.
Here
we
apply
a
machine-learning
(ML)
method
to
investigate
relationship
between
molecular
features
and
PSCs.
We
establish
ML
model
experimental
data
set
19
predict
after
passivation.
Three
(hydrogen
bond
donor,
hydrogen
atom,
octane–water
partition
coefficient)
identified
as
most
important
selecting
The
is
further
used
screen
from
pool
112
PubChem
database.
FAMACs
FAMA-based
PSCs
fabricated
with
model-recommended
(2-phenylpropane-1-aminium
iodide)
achieve
PCEs
22.36%
24.47%,
respectively.
Advanced Science,
Journal Year:
2024,
Volume and Issue:
11(13)
Published: Jan. 26, 2024
Abstract
The
availability
of
an
ever‐expanding
portfolio
2D
materials
with
rich
internal
degrees
freedom
(spin,
excitonic,
valley,
sublattice,
and
layer
pseudospin)
together
the
unique
ability
to
tailor
heterostructures
made
by
in
a
precisely
chosen
stacking
sequence
relative
crystallographic
alignments,
offers
unprecedented
platform
for
realizing
design.
However,
breadth
multi‐dimensional
parameter
space
massive
data
sets
involved
is
emblematic
complex,
resource‐intensive
experimentation,
which
not
only
challenges
current
state
art
but
also
renders
exhaustive
sampling
untenable.
To
this
end,
machine
learning,
very
powerful
data‐driven
approach
subset
artificial
intelligence,
potential
game‐changer,
enabling
cheaper
–
yet
more
efficient
alternative
traditional
computational
strategies.
It
new
paradigm
autonomous
experimentation
accelerated
discovery
machine‐assisted
design
functional
heterostructures.
Here,
study
reviews
recent
progress
such
endeavors,
highlight
various
emerging
opportunities
frontier
research
area.
Materials Horizons,
Journal Year:
2022,
Volume and Issue:
9(9), P. 2255 - 2287
Published: Jan. 1, 2022
This
review
will
help
readers
to
have
a
comprehensive
and
in-depth
understanding
of
the
research
field
two-photon
absorption
halide
perovskites
from
microscopic
mechanisms
applications.
