Journal of Computational Biophysics and Chemistry,
Journal Year:
2023,
Volume and Issue:
23(03), P. 417 - 440
Published: Dec. 27, 2023
This
research
investigates
characterization
of
low
lying
excitations
newly
designed
organic
dyes
for
their
local
excited
and
charge
transfer-related
molecular
switching
attributes
such
as
donor-acceptor
relations
against
the
carbazole
bridge.
The
eight
new
dyes,
having
4
symmetrical
(Syn-A-D)
antisymmetric
(Anti-A-D)
arrangements
showed
how
push-pull
effect
can
operate
to
create
transfer
phenomenon.
Their
absorption
energies
(E)
Syn
ranged
from
2.98
eV
4.07
eV,
with
corresponding
wavelengths
(λ
max
)
ranging
304
nm
415
nm.
While
Anti
arrangements,
it
1.62
3.99
λ
values
310-617
Syn-C1
an
ionization
potential
(IP)
6.59
electron
affinity
(EA)
2.04
be
predicted
more
chemically
stable
compared
Anti-C2
IP
5.16
EA
3.86
eV.
Syn-C
also
has
highest
V
oc
(3.24
eV)
P
(22.35
W),
indicating
that
other
dyes.
findings
this
contributed
a
better
understanding
carbazole-based
which
could
have
implications
various
applications,
including
optoelectronics
energy
conversion
devices.
Energy Technology,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 29, 2025
Small
organic
molecules
with
promising
optoelectronic
properties
have
been
widely
adopted
in
solar
cells
(OSCs)
due
to
their
straightforward
synthesis,
purification,
and
well‐defined
structures.
In
this
work,
five
quinoxaline‐based
small
(TQA1–TQA5)
are
designed
theoretically
investigated
as
potential
donors
OSCs.
Density
functional
theory
(DFT)
time‐dependent
DFT
employed
at
the
MPW1PW91/6‐31G
(d,p)
level
evaluate
electronic,
optical,
photovoltaic
properties.
The
results
indicate
that
each
TQA
derivative
exhibits
deeper
highest
occupied
molecular
orbital
levels
a
reduced
energy
gap,
strong
absorption
visible
region.
Furthermore,
calculated
frontier
orbitals
suggest
pronounced
intramolecular
charge
transfer
from
donor
(triphenylamine)
segment
quinoxaline–acceptor
moieties,
enhancing
exciton
dissociation.
estimated
open‐circuit
voltage
(
V
oc
)
values
against
[6,6]‐Phenyl‐C
61
‐butyric
acid
methyl
ester
(PC
BM)
coupled
cluster
single
double
excitations
range
0.82
1.03
V,
surpassing
of
reference
molecule
TQ2R
(0.66
V).
These
theoretical
findings
highlight
TQA1–TQA5
high‐performance
materials
for
future
OSC
applications.
Results in Chemistry,
Journal Year:
2024,
Volume and Issue:
7, P. 101382 - 101382
Published: Jan. 1, 2024
This
research
focused
on
the
investigating
electronic
and
optical
properties
of
designed
chromophores
(TPTP1-TPTP5)
to
involve
their
comprehensive
analysis,
including
geometry
optimization,
UV–Vis
spectroscopy,
analysis
transition
density
matrix
(TDM),
exploration
nonlinear
(NLO)
responses.
The
chromophore
TPTP1
TPTP2
exhibit
significant
transitions,
making
them
suitable
for
switching
applications.
TPTP5
stood
out
with
high
values
linear
polarizability
(<α0>,
8.53
×
10-24
esu),
first
order
β0
(3.86
second
hyperpolarizability
(γ0,
6.41
it
notable
its
response.
A
positive
correlation
was
observed
between
vertical
ionization
potential
(VIP)
γ0
related
NLO
response,
indicating
that
higher
VIP
correspond
stronger
Their
spectroscopy
employed
examine
absorption
chromophores,
revealing
wavelengths
(λmax)
at
which
they
absorbed
light
harvesting
TDM
allowed
a
deeper
understanding
redistribution
electron
during
transitions
within
chromophores.
provided
valuable
insights
into
characteristics
nature
excited
states.
Additionally,
investigated
responses
particularly
focusing
third
harmonic
generation
(THG)
properties.
These
are
crucial
applications
in
switches,
frequency
conversion,
signal
processing.
Overall,
findings
from
this
contribute
obtained
results
open
up
new
possibilities
utilization
various
technological
fields,
harvesting,
photonics,
optics.
Photochemistry and Photobiology,
Journal Year:
2024,
Volume and Issue:
100(4), P. 1116 - 1126
Published: Jan. 28, 2024
Abstract
Squaraine
dyes
possess
sharp
far‐red
active
transition
with
high
extinction
coefficient
and
form
aggregates
on
TiO
2
surface.
Aggregation
of
has
been
considered
as
a
detrimental
factor
for
DSSC
device
performance,
which
can
be
controlled
by
appending
alkyl
groups
to
the
dye
structures.
Hence
integrating
alkylated
(alkyl
both
in‐plane
out‐of‐plane)
aryl
group
indoline
moiety
make
it
compatible
other
electrolytes
controlling
dye‐aggregation,
series
squaraine
acceptor‐based
SQA4‐6
have
designed
synthesized.
showed
absorption
between
642
653
nm
(
λ
max
),
photophysical
electrochemical
studies
indicated
that
HOMO
energy
levels
this
sets
are
well
aligned
potentials
I
−
/
[Co(bpy)
3
]
2+/3+
redox
shuttles
better
regeneration
process.
efficiency
3%
achieved
SQA5
iodolyte
(I
/)
electrolyte
in
presence
0.3
mM
chenodeoxycholic
acid
(CDCA).
The
IPCE
profile
fabricated
contribution
aggregated
structures
photocurrent
generation.
