Advanced Functional Materials,
Journal Year:
2024,
Volume and Issue:
unknown
Published: March 10, 2024
Abstract
Covalent
organic
frameworks
(COFs)
attract
significant
attention
due
to
their
ordered,
crystalline,
porous,
metal‐free,
and
predictable
structures.
These
unique
characteristics
offer
great
opportunities
for
the
diffusion
transmission
of
photogenerated
charges
during
photocatalysis.
Currently,
a
considerable
number
COFs
are
used
as
metal‐free
semiconductor
photocatalysts.
This
review
aims
understand
relationships
between
structure
photocatalysis
performance
provides
in‐depth
insight
into
synthetic
strategy
improve
performance.
Subsequently,
focuses
on
structural
motif
in
sustainable
photocatalytic
hydrogen
evolution,
carbon
dioxide
reduction,
peroxide
generation,
compound
transformations.
Last,
conjunction
with
progress
achieved
challenges
yet
be
overcome,
candid
discussion
is
undertaken
regarding
field
COF
photocatalysis,
accompanied
by
presentation
potential
research
avenues
future
directions.
seeks
provide
readers
comprehensive
understanding
pivotal
role
robust
guidance
innovative
utilization
Aggregate,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 16, 2025
ABSTRACT
Electronic
excited
state
in
molecular
aggregate
or
exciton
states
continue
to
attract
great
attention
due
the
increasing
demands
for
applications
of
optoelectronics
and
sensing
technology.
The
working
principle
behind
application
is
closely
related
structure
dynamic
processes
aggregate.
In
our
previous
review
article
(Aggregate
2021;
2:
e91),
we
focused
more
on
mechanism
aggregation‐induced
emission
process.
Here,
are
going
summarize
recent
progress
theoretical
investigations
effects
excitonic
coupling
(
J
)
intermolecular
charge
transfer
(CT)
processes.
These
general
missing
quantum
chemistry
studies.
We
will
first
present
a
novel
definition
coherence
length
which
can
bijective
relation
with
radiative
decay
rate
obviously
have
clarified
confusion
appeared
literature.
Then,
look
at
CT
effect
starting
from
simple
three‐state
model
coupled
chemical
calculation
dimer
focus
intensity
borrowing,
turn
H‐aggregate
into
emissive
when
electron
hole
integrals
possessing
same
sign
being
large
enough.
able
propose
descriptor
design
materials
possibly
both
high
photoluminescence
yield
carrier
mobility.
Finally,
introduce
work
modified
energy
gap
law
non‐radiative
aggregates.
found
there
exist
optimal
minimize
loss.
Science Advances,
Journal Year:
2022,
Volume and Issue:
8(44)
Published: Nov. 2, 2022
Two-dimensional
(2D)
semiconductor
heterostructures
are
key
building
blocks
for
many
electronic
and
optoelectronic
devices.
Reconfiguring
the
band-edge
states
modulating
their
interplay
with
charge
carriers
at
interface
in
a
continuous
manner
have
long
been
sought
yet
challenging.
Here,
using
organic
semiconductor-incorporated
2D
halide
perovskites
as
model
system,
we
realize
manipulation
of
distribution
via
mechanical-rather
than
chemical
or
thermal-regulation.
Compression
induces
band-alignment
switching
redistribution
due
to
different
pressure
responses
inorganic
blocks,
giving
controllable
emission
properties
perovskites.
We
propose
demonstrate
"pressure
gating"
strategy
that
enables
control
multiple
within
single
material.
also
reveal
transition
organic-inorganic
is
intrinsically
not
well
resolved
room
temperature
owing
thermally
activated
transfer
shuffling
carriers.
This
work
provides
important
fundamental
insights
into
energetics
carrier
dynamics
hybrid
heterostructures.
RSC Advances,
Journal Year:
2023,
Volume and Issue:
13(37), P. 26050 - 26068
Published: Jan. 1, 2023
In
this
quantum
chemical
approach,
we
studied
the
effect
of
inserting
various
π-linkers
to
reveal
photovoltaic
properties
SJ-IC.
Results
showed
that
newly
proposed
molecules
outperformed
reference
SJ-IC
in
context
properties.
Energy & Environmental Science,
Journal Year:
2024,
Volume and Issue:
17(21), P. 7999 - 8018
Published: Jan. 1, 2024
This
review
surveyed
the
charge
behavior
in
organic
photocatalysis,
and
elucidated
a
correlation
between
molecular
structure,
dynamics
photocatalytic
performance.
Angewandte Chemie International Edition,
Journal Year:
2023,
Volume and Issue:
62(29)
Published: May 15, 2023
We
demonstrate
that
a
single
polycyclic
π-scaffold
can
undergo
sequential
multistep
excited-state
structural
evolution
along
the
bent,
planar,
and
twisted
conformers,
which
coexist
to
produce
intrinsic
multiple
fluorescence
emissions
in
room-temperature
solution.
By
installing
methyl
or
trifluoromethyl
group
on
ortho-site
of
N,N'-diphenyl-dihydrodibenzo[a,c]phenazine
(DPAC),
enhanced
steric
effects
change
emission
DPAC
from
dominant
red
band
well-resolved
triple
bands.
The
ultra-broadband
ortho-substituted
DPACs
range
≈350
≈850
nm,
is
unprecedented
for
small
fluorophores
with
molecular
weight
<500.
Ultrafast
spectroscopy
theoretical
calculations
clearly
reveal
above
dramatic
changes
originate
influence
hindrance
shape
excited
state
potential
energy
surface
(S1
PES).
Compared
steep
S1
PES
parental
DPAC,
introduction
ortho-substituent
shown
make
path
wider
flatter,
so
derivatives
exhibit
slower
transformations
bent
planar
then
forms,
yielding
emission.
results
provide
proof
concept
emissive
states
same
PES,
greatly
expand
fundamental
understanding
relaxation.
The Journal of Physical Chemistry Letters,
Journal Year:
2023,
Volume and Issue:
14(8), P. 2155 - 2162
Published: Feb. 20, 2023
Large
exciton
diffusion
lengths
generally
improve
the
performance
of
organic
semiconductor
devices,
since
they
enable
energy
to
be
transported
farther
during
lifetime.
However,
physics
motion
in
disordered
materials
is
not
fully
understood,
and
modelling
transport
quantum-mechanically
delocalised
excitons
semiconductors
a
computational
challenge.
Here,
we
describe
kinetic
Monte
Carlo
(dKMC),
first
model
three-dimensional
that
includes
delocalisation,
disorder,
polaron
formation.
We
find
delocalisation
can
dramatically
increase
transport;
for
example,
across
less
than
two
molecules
each
direction
coefficient
by
over
an
order
magnitude.
The
mechanism
enhancement
twofold:
enables
both
hop
more
frequently
further
hop.
also
quantify
effect
transient
(short-lived
periods
where
become
highly
delocalised),
show
it
depends
strongly
on
disorder
transition
dipole
moments.
The Journal of Chemical Physics,
Journal Year:
2024,
Volume and Issue:
160(3)
Published: Jan. 19, 2024
The
nonequilibrium
Fermi's
golden
rule
(NE-FGR)
approach
is
developed
to
simulate
the
electronic
transitions
between
multiple
excited
states
in
complex
condensed-phase
systems
described
by
recently
proposed
multi-state
harmonic
(MSH)
model
Hamiltonian.
MSH
models
were
constructed
faithfully
capture
photoinduced
charge
transfer
dynamics
a
prototypical
organic
photovoltaic
carotenoid-porphyrin-C60
molecular
triad
dissolved
tetrahydrofuran.
A
general
expression
of
fully
quantum-mechanical
NE-FGR
rate
coefficients
for
all
pairs
obtained.
Besides,
linearized
semiclassical
formula
and
series
approximations
featuring
Wigner
classical
nuclear
sampling
choices
different
during
quantum
coherence
period
are
derived.
current
enables
possible
population
pathways
triad,
contrast
previous
applications
that
only
addressed
donor-to-acceptor
transition.
Our
simulations
two
conformations
serve
as
demonstration
benchmarking
show
difference
levels
approximation
small
system,
especially
at
room
temperature.
By
comparing
with
nonadiabatic
dynamics,
we
observe
similar
timescales
predicted
NE-FGR.
It
believed
formulation
Hamiltonian
variety
realistic
systems.
Chemical Science,
Journal Year:
2024,
Volume and Issue:
15(13), P. 4779 - 4789
Published: Jan. 1, 2024
Organic
photovoltaics
(OPVs)
are
promising
candidates
for
solar-energy
conversion,
with
device
efficiencies
continuing
to
increase.
However,
the
precise
mechanism
of
how
charges
separate
in
OPVs
is
not
well
understood
because
low
dielectric
constants
produce
a
strong
attraction
between
charges,
which
they
must
overcome
separate.
Separation
has
been
thought
require
energetic
offsets
at
donor-acceptor
interfaces,
but
recent
materials
have
enabled
efficient
charge
generation
small
offsets,
or
none
all
neat
materials.
Here,
we
extend
delocalised
kinetic
Monte
Carlo
(dKMC)
develop
three-dimensional
model
that
includes
disorder,
delocalisation,
and
polaron
formation
every
step
from
photoexcitation
separation.
Our
simulations
show
delocalisation
dramatically
increases
charge-generation
efficiency,
partly
by
enabling
excitons
dissociate
bulk.
Therefore,
can
be
even
devices
little
no
offset,
including
findings
demonstrate
underlying
quantum-mechanical
effect
improves
charge-separation
kinetics
faster
longer-distance
hops
states,
mediated
hybridised
states
exciton
charge-transfer
character.
ACS Materials Letters,
Journal Year:
2024,
Volume and Issue:
6(3), P. 896 - 907
Published: Feb. 8, 2024
As
the
key
of
photodynamic
therapy
(PDT),
current
photosensitizer
(PS)
design
highly
relies
on
promoting
intersystem
crossing
(ISC)
process
to
form
triplet
excited
state,
thus
generating
toxic
reactive
oxygen
species
(ROS).
However,
ISC
is
a
spin-forbidden
with
low
state
generation
yield
(<100%).
Herein,
as
proof
concept,
we
report
new
strategy
aggregation
induced
singlet
fission
(SF)
an
ultrafast
rate
(<100
ps)
and
very
high
(>100%)
efficient
PSs.
Such
unique
SF
demonstrated
anthracene
derivative
BPA-An,
which
shows
J-aggregation
enhanced
ROS
ability.
Mechanism
studies
behavior
fs-transient
absorption
spectroscopy
indicate
that
BPA-An
in
J-aggregate
can
efficiently
generate
via
158%
possesses
excellent
Type-I
Type-II
ability
nanoparticle
(NP)
format.
Both
cellular
animal
experiments
further
prove
PDT
antitumor
performance
NPs.
To
best
our
knowledge,
this
work
shall
represent
first
example
utilizing
rule
promote
PSs,
pave
avenue
PDT.
