RSC Advances,
Journal Year:
2024,
Volume and Issue:
14(30), P. 21901 - 21914
Published: Jan. 1, 2024
Despite
their
efficacy
in
eliminating
undesired
crops
and
increasing
yield,
a
range
of
environmental
issues
chronic
ailments
arise
when
hazardous
chemicals
are
highly
concentrated
wastewater
then
deposited
into
rivers,
lakes
or
the
air.
Hence,
detection
these
has
become
cause
concern
for
researchers
scientists
because
they
contribute
largely
to
serious
health
problems.
Herein,
potential
newly
tailored
nanomaterials
2,4
dichlorophenoxyacetic
acid
(DCP)
humans
was
examined.
The
theoretical
approach
adopted
this
work
is
within
framework
density
functional
theory
(DFT)
using
DFT/B3LYP-D3/def2SVP
computational
method.
reduction
energy
gap
upon
adsorption
indicative
good
adsorbing
properties.
A
chemisorption
phenomenon
observed
DCP-GP/AlN.
However,
most
cases,
physisorption
occurs.
Interestingly,
noncovalent
nature
interactions
all
indicating
that
material
good.
green
colour
3D
RDG
maps
implies
significant
intermolecular
interaction.
Sensor
mechanisms
confirmed
nanocomposite
materials
exhibit
excellent
DCP
through
greater
charge
transfer,
better
sensitivity,
conductivity,
enhanced
capacity.
as
stable
promising
detectors
pollutants
study.
studied
GP/AlN
can
be
used
engineering
future
sensor
devices
detecting
DCP.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: April 28, 2025
Non-fullerene
organic
compounds
are
considered
efficient
photovoltaic
materials
in
the
development
of
solar
cells.
Therefore,
considering
importance
non-fullerene
compounds,
a
series
chromophores
(SPF1-SPF6)
was
designed
via
molecular
engineering
at
terminal
acceptors
reference
compound
(SPFR).
Further,
owing
to
interesting
features
selenium
than
sulphur
towards
charge
transfer,
thiophene
replaced
with
selenophene
derivatives
and
analyzed
using
quantum
chemical
approach.
Through
benchmark
study,
CAM-B3LYP/6-311G(d,
p)
functional
selected
for
current
study.
Several
parameters,
such
as
frontier
orbitals,
density
states,
binding
energy,
transition
matrix,
optical
properties,
reorganization
energies
electron
hole,
open
circuit
voltage,
transfer
analyses
were
assessed
comprehend
properties
compounds.
A
energy
gap:
4.433-4.764
eV
absorption
spectra
465.1-512.7
nm
chloroform
445.4-494.0
gas
phase
greater
transference
rate
studied
derivatives.
The
lower
Eb
behavior
holes
electrons
implied
higher
exciton
separation
considerable
charges
LUMO
from
HOMO.
results
DOS
TDM
analysis
further
corroborated
these
findings.
Furthermore,
Voc,
relation
HOMOPTB7-LUMOAcceptor,
depicted
that
proposed
molecules
have
good
Voc
values.
comparative
study
spiro-OMeTAD,
standard
hole
transport
material
(HTM)
demonstrated
correlation,
indicating
potential
function
HTMs.
it
can
be
deduced
use
various
acceptor
has
enhance
effectiveness
materials.
