Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor
Journal of Materials Chemistry C,
Год журнала:
2024,
Номер
12(27), С. 10009 - 10028
Опубликована: Янв. 1, 2024
Understanding
electronic
excitations
and
their
dynamics
in
non-fullerene
acceptors
is
crucial
for
enhancing
opto-electronic
properties.
Using
a
Frenkel-exciton
Hamiltonian
non-adiabatic
dynamics,
we
reveal
design
strategies
to
achieve
this
goal.
Язык: Английский
Monte Carlo simulation of spin correlations in organic semiconductors with an arbitrary relation between hopping rates and spin dynamics
Physical review. B./Physical review. B,
Год журнала:
2025,
Номер
111(1)
Опубликована: Янв. 21, 2025
We
present
a
kinetic
Monte
Carlo
(KMC)
algorithm
designed
to
study
spin
correlation
phenomena
in
organic
semiconductors
including
the
effect
of
magnetic
field
on
electroluminescence
and
magnetoresistance.
It
allows
for
an
arbitrary
relation
between
hopping
rates
spin-precession
frequencies,
it
incorporates
intermediate
averaging
procedure
model
relaxation
within
single
KMC
simulation
run.
Our
results
demonstrate
that
even
small
fraction
hops
occurring
faster
than
precession
can
significantly
impact
width
dependence
electroluminescence,
which
is
typically
associated
with
strength
hyperfine
interaction
electron
nuclear
spins.
Published
by
American
Physical
Society
2025
Язык: Английский
Synergy design and performance optimization of hydrogel-based materials for solar driven water purification applications
Desalination,
Год журнала:
2025,
Номер
unknown, С. 118627 - 118627
Опубликована: Янв. 1, 2025
Язык: Английский
Cyclic Voltammetry and Spectroelectrochemistry of Two Common Thiophene Polymers Reveals Ion Diffusion and Polaron Wave Function Extent
Chemistry of Materials,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 3, 2025
Язык: Английский
Investigation of Polaron Properties in Semiconductors Quantum Dot Under the Influence of an Oscillating Electric Radiation
Brazilian Journal of Physics,
Год журнала:
2025,
Номер
55(3)
Опубликована: Март 11, 2025
Язык: Английский
Enhanced electrochemical performance of hybrid α-MnO2/PANI nanocomposites for energy storage devices
Inorganic Chemistry Communications,
Год журнала:
2025,
Номер
unknown, С. 114808 - 114808
Опубликована: Июнь 1, 2025
Язык: Английский
Radical Anions of Porphyrin Molecular Wires: Delocalization and Dynamics
Journal of the American Chemical Society,
Год журнала:
2024,
Номер
147(1), С. 978 - 987
Опубликована: Дек. 30, 2024
The
delocalization
length
of
charge
carriers
in
organic
semiconductors
influences
their
mobility
and
is
an
important
factor
the
design
functional
materials.
Here,
we
have
studied
radical
anions
a
series
linear
cyclic
butadiyne-linked
porphyrin
oligomers
using
CW-EPR,
1H
Mims
ENDOR
NIR/MIR
spectroelectrochemistry
together
with
DFT
calculations
multiscale
molecular
modeling.
Low-temperature
hyperfine
EPR
spectroscopy
optical
data
show
that
polarons
are
delocalized
nonuniformly
over
about
four
porphyrins
most
spin
density
on
just
two
units
even
structures,
which
all
sites
identical.
Room
temperature
CW-EPR
spectra
indicate
larger
spatial
distribution
time
scale.
We
introduce
combined
dynamics
simulations
approach
to
demonstrate
dynamic
migration
can
occur
this
fully
accounts
for
apparent
at
room
temperature.
This
method
powerful
tool
both
study
development
wires
electronics.
Язык: Английский
Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics
Journal of Chemical Theory and Computation,
Год журнала:
2024,
Номер
20(14), С. 6241 - 6252
Опубликована: Июль 5, 2024
Theory,
computation,
and
experiment
have
given
strong
evidence
that
charge
carriers
in
organic
molecular
crystals
form
partially
delocalized
quantum
objects
diffuse
very
efficiently
via
a
mechanism
termed
transient
delocalization.
It
is
currently
unclear
how
prevalent
this
for
exciton
transport.
Here
we
carry
out
simulation
of
singlet
Frenkel
excitons
(FE)
semiconductor
belongs
to
the
class
nonfullerene
acceptors,
O-IDTBR,
using
recently
introduced
FE
surface
hopping
nonadiabatic
dynamics
method.
We
find
are,
on
average,
localized
single
molecule
crystal
due
sizable
reorganization
energy
moderate
excitonic
couplings.
Yet,
our
simulations
suggest
diffusion
more
complex
than
simple
local
hopping;
addition
hopping,
observe
frequent
delocalization
events
where
wave
function
expands
over
10
or
molecules
short
period
time
response
thermal
excitations
within
band,
followed
by
de-excitation
contraction
onto
molecule.
The
lead
an
increase
constant
factor
3-4,
depending
crystallographic
direction
as
compared
situation
only
are
considered.
Intriguingly,
O-IDTBR
appears
be
moderately
anisotropic
3D
"conductor"
but
highly
2D
conductor
electrons.
Taken
together
with
previous
results,
two
trends
seem
emerge
crystals:
tend
slower
higher
internal
energy,
while
transport
tends
isotropic
weaker
distance
dependence
versus
electronic
coupling.
Язык: Английский