Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: Jan. 9, 2024
Abstract
This
study
focuses
on
the
design
of
new
2D
membranes
from
connected
Clar’s
Goblet
as
a
potential
sensor
for
pharmaceutical
pollutants,
specifically
painkiller
drugs
aspirin,
paracetamol,
ibuprofen,
and
diclofenac.
The
electronic,
optical,
interaction
properties
are
investigated
using
density
functional
theory
calculations.
(CGMs)
that
were
chosen
semiconductors
with
an
energy
gap
around
1.5
eV,
according
to
calculations
states.
Molecular
electrostatic
(ESP)
analysis
shows
CGMs
have
electrophilic
nucleophilic
sites,
suggesting
their
suitability
interacting
pollutants.
adsorption
energies
confirm
chemical
pollutants
diclofenac
showing
strongest
adsorption.
UV–Vis
absorption
spectra
CGMs-drug
complexes
analyzed,
revealing
redshift
compared
spectrum
alone,
confirming
these
drugs.
Further
hole/electron
examinations
indicates
type
excitation
is
local
rather
than
charge
transfer
excitation.
quantitatively
characterized
hole
electron
distribution
in
excited
states
various
indices.
revealed
transitions
significant
between
molecule
Additionally,
non-covalent
presence
van
der
Waals
interactions,
highlighting
behavior
These
results
demonstrate
highly
sensitive
Materials Today Electronics,
Journal Year:
2023,
Volume and Issue:
6, P. 100067 - 100067
Published: Oct. 1, 2023
Quantum
electronic
sensing
(QES),
on
the
cusp
of
a
revolution,
is
opening
up
new,
possibly
cutting-edge
possibilities
to
take
advantage
complex
quantum
mechanical
variables
make
incredibly
sensitive
assessments
an
array
parameters.
Concurrently,
there
are
now
prospects
for
be
used
enhance
processes
involved
in
creating,
distributing,
and
utilizing
energy.
To
use
technology
carefully
efficiently,
it
necessary
handle
issues
with
material
stability
operation,
reliable
monitoring,
precision
assessment.
Here
overview
existing
new
materials
methods,
along
related
frameworks
that
have
been
created
support
their
use.
Regarding
advanced
technologies
specifically,
realization
previously
unheard-of
degree
sensitivity
made
possible
using
methods
materials.
The
review's
discussion
high-value
implementations
bio-electronics
industry
still-existing
impediments
sensor
deployment
wrap
review.
More
we
address
how
may
lead
greater
efficiency
while
highlighting
established
developing
materials,
platforms.
potential
chances
implement
follows
summary
remaining
obstacles
difficulties
deployment.
Crystals,
Journal Year:
2023,
Volume and Issue:
13(7), P. 994 - 994
Published: June 21, 2023
The
electronic
and
catalytic
properties
of
two-dimensional
MoS2,
WS2,
NbS2
quantum
dots
are
investigated
using
density
functional
theory
investigations.
stability
the
considered
structures
is
confirmed
by
positive
binding
energies
real
vibrational
frequencies
in
infrared
spectra.
ab
initio
molecular
dynamics
simulations
show
that
these
nanodots
thermally
stable
at
300
K
with
negligible
changes
potential
energy
metal–S
bonds.
pristine
semiconductors
gaps
ranging
from
2.6
to
3
eV.
Edge
sulfuration
significantly
decreases
gap
MoS2
WS2
1.85
0.75
eV,
respectively.
decrease
a
result
evolution
low-energy
orbitals
passivating
S-atoms.
not
affected,
which
could
be
due
spin
doublet
state.
Molecular
electrostatic
potentials
reveal
edge
sulfur/transition
metal
atoms
electrophilic/nucleophilic
sites,
while
surface
almost
neutral
sites.
an
interestingly
low
change
hydrogen
adsorption
free
~0.007
makes
them
competitive
for
catalysts.
Crystals,
Journal Year:
2023,
Volume and Issue:
13(2), P. 251 - 251
Published: Feb. 1, 2023
The
magnetic
and
electronic
properties
of
zigzag-triangular
WS2
MoS2
quantum
dots
are
investigated
using
density
functional
theory
calculations.
pristine
nanodots
hold
permanent
spin
on
their
edges
which
originates
from
the
unpaired
electrons
transition
metals
at
edges.
ferromagnetic
ordering
in
can
be
transformed
to
antiferromagnetic
with
S
=
0
nonmagnetic,
respectively,
by
edge
passivation
2H.
calculations
Curie
Temperature
indicate
that
these
states
stable
withstand
room
temperature.
paramagnetic
susceptibility
structures
significantly
decreases
sulfuration.
Moreover,
it
converted
diamagnetic
2H
as
found
nanodots.
These
semiconductors
energy
gaps
~3.3
eV
decrease
unexpectedly
due
existence
lone
pairs
atoms
give
a
high
contribution
low-energy
molecular
orbitals.
With
preferable
controlled
ones,
potential
candidates
for
spintronic
applications.
Crystals,
Journal Year:
2022,
Volume and Issue:
12(11), P. 1684 - 1684
Published: Nov. 21, 2022
The
electronic,
sensing,
and
transport
properties
of
doped
square
hexagonal
boron
nitride
(shBN)
quantum
dots
were
investigated
using
density
functional
theory
calculations.
electronic
magnetic
controlled
by
substitutional
doping.
For
instance,
heterodoping
with
Si
C
atoms
decreased
the
energy
gap
to
half
its
value
converted
insulator
shBN
dot
a
semiconductor.
Doping
single
O
atom
transformed
spin
metal
tiny
spin-up
wide
spin-down
gap.
Moreover,
doping
vacancies
formed
low-energy
interactive
molecular
orbitals
which
important
for
boosting
sensing
properties.
unmodified
showed
moderate
physical
adsorption
NO2,
acetone,
CH4,
ethanol.
This
was
elevated
due
interactions
between
electrons
in
from
doped-shBN
π-bond
gas.
also
significant
change
current
very
high
compared
an
atom,
confirming
formation
metal.
spin-up/down
currents
strongly
affected
gas
adsorption,
can
be
used
as
indicator
process.
