The Journal of Physical Chemistry B,
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 15, 2024
Singlet
fission
(SF)
is
a
triplet
generation
mechanism
capable
of
turning
singlet
exciton
into
two
excitons.
It
has
the
potential
to
enhance
power
conversion
efficiency
single-junction
solar
cells.
Perylene
diimides
(PDIs)
are
class
dye
molecules
with
photovoltaic
properties
and
beginning
receive
more
attention
due
their
for
SF.
Here,
we
report
selenium-substituted
PDI
dimer,
Se-PDI-II,
studied
its
SF
by
using
steady-state,
transient
absorption,
time-resolved
photoluminescence
spectroscopy.
Compared
unsubstituted
dimer
PDI-II,
found
that
introduction
selenium
atoms
can
suppress
excimer
emission
during
process,
showing
much
higher
yield.
International Journal of Quantum Chemistry,
Год журнала:
2020,
Номер
120(22)
Опубликована: Июль 13, 2020
Abstract
The
development
of
organic
electron
acceptor
materials
is
one
the
key
factors
for
realizing
high‐performance
solar
cells
(OSCs).
Nonfullerene
acceptors,
compared
to
traditional
fullerene
materials,
have
gained
much
impetus
owing
their
better
optoelectronic
tunabilities
and
lower
cost,
as
well
higher
stability.
Therefore,
5
three‐dimensional
(3D)
cross‐shaped
having
a
spirobifullerene
core
flanked
with
2,1,3‐benzothiadiazole
are
designed
from
recently
synthesized
highly
efficient
molecule
SF(BR)
4
investigated
in
detail
regard
use
molecules
OSCs.
density
functional
theory
(DFT)
time‐dependent
DFT
(TDDFT)
calculations
been
performed
estimation
frontier
molecular
orbital
(FMO)
analysis,
states
reorganization
energies
hole,
dipole
moment,
open‐circuit
voltage,
photo‐physical
characteristics,
transition
matrix
analysis.
In
addition,
structure‐property
relationship
studied,
influence
end‐capped
modifications
on
photovoltaic,
photo‐physical,
electronic
properties
newly
selected
(
H1‐H5
)
calculated
reference
R
.
structural
tailoring
at
terminals
was
found
effectively
tune
FMO
band
gap,
energy
levels,
absorption
spectra,
energy,
binding
value
H1
H5
3D
suppress
intermolecular
aggregation
PTB7‐Th
blend,
which
leads
high
efficiency
material
Consequently,
achieved
It
proposed
that
conceptualized
superior
than
core‐based
and,
thus,
recommended
experiments
future
developments
cells.
The Journal of Chemical Physics,
Год журнала:
2024,
Номер
160(11)
Опубликована: Март 18, 2024
The
structural
rigidity
and
chemical
diversity
of
the
highly
fluorescent
perylenediimide
(PDI)
provide
wide
opportunities
for
developing
triplet
photosensitizers
with
sufficiently
increased
energy
efficiency.
Remarkably
high
intersystem
crossing
(ISC)
rates
a
complete
fluorescence
turn-off
reported
recently
several
thione
analogs
PDI
due
to
substantially
large
spin–orbit
coupling
garners
huge
attention
develop
other
potential
analogs.
Here,
selone
PDI,
denoted
as
mSe-PDIs
(m
=
1–4)
varied
Se
content
positions,
are
investigated
comprehensive
comparative
picture
down
group-16
using
density
functional
theory
(DFT)
time-dependent
DFT
implementing
optimally
tuned
range-separated
hybrid
in
toluene
dielectric.
All
confirmed
be
dynamically
stable
also
thermodynamically
feasible
synthesize
from
their
oxygen
congeners.
first
excited-state
singlet
(S1)
mSe-PDI
relatively
low
Se-content
1,
2)
is
nπ*
character
an
expected
turn-off.
Whereas,
ππ*
nature
S1
3Se-PDI
4Se-PDI
suggests
possible
turn-on
absence
any
active
nonradiative
deactivation
pathways.
However,
∼4–6
orders
greater
ISC
(∼1012–1014
s−1)
than
ones
(∼108
all
signify
efficient
harvest.
Importantly,
significantly
higher
these
congeners
render
them
photosensitizers.
Journal of Materials Chemistry C,
Год журнала:
2021,
Номер
9(45), С. 16078 - 16109
Опубликована: Янв. 1, 2021
Diketopyrrolopyrroles
stand
out
due
to
their
chemical
and
optoelectronic
properties.
Diketopyrrolopyrrole-single
molecules
applied
in
organic,
dye-sensitized
perovskite
solar
cells
are
presented
give
clues
for
future
molecular
optimizations.
Journal of Materials Chemistry C,
Год журнала:
2022,
Номер
10(40), С. 14939 - 14945
Опубликована: Янв. 1, 2022
AzaBenzannulated
PeryleneDiimides
(AzaBPDIs)
and
their
nitrogen,
sulphur
selenium
bay
-functionalized
derivatives
are
introduced
herein
as
a
new
class
of
n-type
semiconductors.
