It
is
challenging
to
build
a
deep
learning
predictive
model
using
traditional
data
mining
methods
due
the
scarcity
of
available
data,
and
model's
internal
decision-making
process
often
nonintuitive
difficult
explain.
In
this
work,
directed
message
passing
neural
network
with
transfer
(TL)
chemprop
interpreter
proposed
improve
energy
levels
prediction
visualization
for
organic
photovoltaic
materials.
The
established
shows
best
performance,
coefficient
determination
reaching
0.787
HOMO
0.822
LUMO
in
small
testing
set
after
TL,
compared
other
four
models.
Then,
analyzes
local
global
effects
12
molecular
structures
on
After
comprehensive
analysis
level
nonfullerene
Y-series,
IT-series,
materials,
new
IT-series
derivatives
are
designed.
1,1-dicyano-methylene-3-indanone
(IC)
end
group
halogenation
can
reduce
varying
degrees,
while
IC
modified
by
electron-withdrawing
aromatic
groups
increase
obtain
relatively
smaller
electrostatic
potential
(ESP)
reducing
intermolecular
interactions.
influence
side-chain
modification
limited.
worth
mentioning
that
predicted
results
match
density
functional
theory
calculations.
also
good
generalization
transferability
predicting
electronic
This
work
not
only
provides
cost-effective
materials
but
explains
bridge
between
structure
properties.
Journal of Materials Chemistry C,
Journal Year:
2024,
Volume and Issue:
12(34), P. 13353 - 13364
Published: Jan. 1, 2024
Se-annulated
PDI-SePDI
device
achieved
a
56.64%
elevated
PCE
of
5.31%,
which
was
mainly
due
to
enhanced
exciton
dissociation,
suppressed
charge
recombination,
and
increased
mobility
benefiting
from
beneficial
microstructural
morphology.
The
meticulous
control
of
micromorphology
in
high
power
conversion
efficiency
(PCE)
polymer
solar
cells
(PSCs)
typically
relies
on
halogenated
solvents,
which
pose
serious
threats
to
both
environmental
sustainability
and
human
health.
In
this
work,
a
green
efficient
method
for
fabricating
PCE
PSCs
with
halogen-free
solvents
is
developed.
By
introducing
volatile
solid
additives
1-bromo-2,6-dichlorobenzene
(DIB)
1-bromo-2,3,5-trichlorobenzene
(TIB)
into
toluene
the
aggregation
behaviors
PM6:L8-BO
were
meticulously
regulated,
forming
distinct
fibrous
morphology;
detail,
vertical
direction
exhibited
pattern
acceptor
enrichment
at
top
donor
bottom,
leads
enhanced
exciton
dissociation
efficiency,
improved
charge
transport
performance,
significantly
reducing
recombination,
finally
PCEs,
as
maximum
PCEs
18.56
17.67%,
respectively,
are
notably
higher
than
those
devices
without
additives.
Furthermore,
since
can
be
completely
removed
from
active
layer,
additive-treated
exhibit
superior
morphology
photovoltaic
stability.
This
therefore,
unveils
straightforward
environmentally
friendly
preparing
PSCs,
instrumental
facilitating
large-scale
commercialization
PSC
technology.
