Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: Oct. 6, 2024
Abstract
Two-dimensional
materials
with
chemical
formula
MA
2
Z
4
are
a
promising
class
of
for
optoelectronic
applications.
To
exploit
their
potential,
stability
respect
to
air
pollution
has
be
analyzed
under
different
conditions.
In
first-principle
study
based
on
density
functional
theory,
we
investigate
the
adsorption
three
common
environmental
gas
molecules
(O
,
H
O,
and
CO
)
monolayer
WSi
N
an
established
representative
family.
The
computed
energies,
charge
transfer,
projected
states
polluted
indicate
relatively
weak
interaction
between
substrate
resulting
in
ultrashort
recovery
time
order
nanoseconds.
O
water
introduce
localized
upper
valence
region
but
do
not
alter
semiconducting
nature
nor
its
band-gap
size
apart
from
minor
variation
few
tens
meV.
Exploring
same
scenario
presence
photogenerated
electrons
holes,
notice
any
substantial
difference
except
chemisorption
when
negative
carriers
system.
this
case,
exhibits
signs
irreversible
oxidation,
testified
by
energy
-5.5
eV
leading
infinitely
long
time,
rearrangement
outermost
atomic
layer
bonding
pollutant,
n-doping
Our
results
against
both
dark
bright
conditions,
suggesting
potential
material
nanodevice
ACS Sensors,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 28, 2025
Real-time
sulfur
dioxide
(SO2)
monitoring
is
essential
to
mitigate
its
severe
health
and
environmental
impacts
while
ensuring
compliance
with
industrial
safety
emission
regulations.
Two-dimensional
MoS2
stands
out
as
a
promising
material
for
developing
low-temperature-operated
gas
sensors
due
exceptionally
high
surface-to-volume
ratio
ease
of
surface
functionalization.
However,
the
SO2
level
faces
challenges,
including
limited
selectivity,
sensitivity,
detection
range,
operating
temperatures
(200-600
°C)
or
external
light
source
requirements.
To
address
these
issues,
we
present
highly
sensitive
sensor
based
on
Fe2O3
nanoparticle-functionalized
vertically
aligned
nanostructure
material,
which
fabricated
using
scalable
sputtering
process.
The
Fe2O3-MoS2
exhibits
broad
range
from
100
ppb
ppm,
theoretical
limit
around
22.8
ppb.
When
exposed
5
ppm
SO2,
achieves
response
32.2%,
recovery
times
approximately
104
141
s,
respectively.
demonstrated
impressive
sensitivity
(4.9%/ppm)
concentration
in
0.1
coupled
excellent
reproducibility
stability
at
150
°C.
This
enhanced
performance
attributed
catalytic
effect
modulation
heterojunction
barrier
interface.
study
introduces
scalable,
reliable,
stable
sensor,
paves
way
energy-efficient
miniaturized
sensors.
Nanomaterials,
Journal Year:
2025,
Volume and Issue:
15(9), P. 691 - 691
Published: May 3, 2025
Developing
novel
gas-sensing
materials
is
critical
for
overcoming
the
limitations
of
current
metal
oxide
semiconductor
technologies,
which,
despite
their
widely
commercial
use,
require
high
operating
temperatures
to
achieve
optimal
performance.
In
this
context,
integrating
graphene
with
molecular
organic
layers
provides
a
promising
platform
next-generation
materials.
work,
we
systematically
explore
properties
phthalocyanine/graphene
(MPc/Gr)
interfaces
using
density
functional
theory
calculations.
Specifically,
examine
role
different
MPcs
(FePc,
CoPc,
NiPc,
and
CuPc)
Gr
doping
levels
(p-doped,
neutral,
n-doped)
in
detection
NH3
NO2
molecules,
used
as
representative
electron-donor
-acceptor
testing
gases,
respectively.
Our
results
reveal
that
p-doped
necessary
detection,
while
choice
cation
plays
crucial
determining
sensitivity,
following
trend
FePc/Gr
>
CoPc/Gr
NiPc/Gr,
CuPc/Gr
exhibiting
no
response.
Remarkably,
demonstrates
sensitivity
down
limit
single
molecule
per
FePc.
Conversely,
possible
under
both
neutral
n-doped
Gr,
strongest
response
observed
CoPc/Gr.
Crucially,
identify
dz2
orbital
MPc
key
factor
mediating
charge
transfer
between
gas
governing
electronic
interactions
drive
sensing
These
insights
provide
valuable
guidelines
rational
design
high-sensitivity
graphene-based
sensors.
