Angewandte Chemie International Edition,
Год журнала:
2022,
Номер
61(38)
Опубликована: Июль 26, 2022
Manipulating
the
backbone
of
small
molecule
acceptors
(SMAs)
is
particular
importance
in
developing
efficient
organic
solar
cells
(OSCs).
The
common
design
constructing
2-arm
SMAs
with
linear
or
curved
backbones.
Herein,
we
report
an
acceptor
4A-DFIC
a
4-arm
unexpectedly
generated
reaction
electron-rich
aromatic
diamine
and
hexaketocyclohexane.
Single-crystal
X-ray
diffraction
analysis
indicates
rigid
twisted
molecular
plane
effective
stacking
solid
state.
shows
low
band
gap
1.40
eV
excellent
light-harvesting
capability
from
visible
to
near-infrared
region.
Binary
ternary
OSCs
based
on
gave
power
conversion
efficiencies
(PCEs)
15.76
%
18.60
(certified
18.1
%),
respectively,
which
are
highest
PCEs
for
multi-arm
SMA-based
date.
Chemistry - A European Journal,
Год журнала:
2021,
Номер
28(2)
Опубликована: Ноя. 12, 2021
Chemical
structure
of
small
molecule
acceptors
determines
their
performance
in
organic
solar
cells.
Multiscale
simulations
are
necessary
to
avoid
trial-and-error
based
design,
ultimately
save
time
and
resources.
In
current
study,
the
effect
sp2
-hybridized
nitrogen
substitution
at
inner
or
outmost
position
central
core,
side
chain,
terminal
group
is
investigated
using
multiscale
computational
modelling.
Quantum
chemical
analysis
used
study
electronic
behavior.
Nitrogen
end-capping
has
significantly
decreased
electron-reorganization
energy.
No
big
change
observed
transfer
integral
excited
state
However,
good
way
improve
electron-mobility.
Power
conversion
efficiency
(PCE)
newly
designed
predicted
machine
learning.
Molecular
dynamics
also
performed
explore
acceptor
blends
with
PBDB-T
polymer
donor.
Florgy-Huggins
parameter
calculated
mixing
PBDB-T.
Radial
distribution
function
indicated
that
a
closer
packing
N3
N4.
From
all
analysis,
it
found
better
strategy
design
efficient
acceptors.
Advanced Materials,
Год журнала:
2022,
Номер
34(29)
Опубликована: Май 23, 2022
Asymmetric
substitution
of
end-groups
is
first
applied
in
molecular
donors.
Three
commonly
used
2-ethylhexyl
cyanoacetate
(CA),
rhodanine
(Reh),
and
1H-indene-1,3(2H)-dione
(ID)
are
combined
to
construct
a
series
symmetric
asymmetric
Correspondingly,
the
donors
SM-CA-Reh
SM-CA-ID
show
largely
increased
dipole
moments
(2.14
3.39
D,
respectively)
enhanced
aggregation
propensity,
as
compared
those
SM-CA,
SM-Reh,
SM-ID.
Using
N3
acceptor,
interestingly,
integrates
photovoltaic
characteristics
high
fill
factor
(FF)
for
SM-CA
short-circuit
current
density
delivers
record
power
conversion
efficiency
(PCE)
16.34%
with
FF
77.5%,
which
much
higher
than
15.41%
14.76%
SM-Reh.
However,
SM-ID
give
lower
PCE
8.20%
2.76%.
Characterization
results
suggest
that
π-π
interaction
mainly
dictates
packing
morphology
blend
films
instead
effect
or
crystallinity.
Mono-substitution
Reh
facilitates
demixing
appropriately
but
keeps
characteristic
fine
bicontinuous
network
SM-CA:N3.
SM-CA-Reh:N3
shows
more
efficient
exciton
extraction,
hole
transport,
better
miscibility.
These
well
explain
merits
integration
improved
performance.
Angewandte Chemie International Edition,
Год журнала:
2022,
Номер
61(38)
Опубликована: Июль 26, 2022
Manipulating
the
backbone
of
small
molecule
acceptors
(SMAs)
is
particular
importance
in
developing
efficient
organic
solar
cells
(OSCs).
The
common
design
constructing
2-arm
SMAs
with
linear
or
curved
backbones.
Herein,
we
report
an
acceptor
4A-DFIC
a
4-arm
unexpectedly
generated
reaction
electron-rich
aromatic
diamine
and
hexaketocyclohexane.
Single-crystal
X-ray
diffraction
analysis
indicates
rigid
twisted
molecular
plane
effective
stacking
solid
state.
shows
low
band
gap
1.40
eV
excellent
light-harvesting
capability
from
visible
to
near-infrared
region.
Binary
ternary
OSCs
based
on
gave
power
conversion
efficiencies
(PCEs)
15.76
%
18.60
(certified
18.1
%),
respectively,
which
are
highest
PCEs
for
multi-arm
SMA-based
date.
