Physical Chemistry Chemical Physics,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
Two-dimensional
(2D)
carbon
allotropes,
together
with
their
binary
and
ternary
counterparts,
have
attracted
substantial
research
interest
due
to
peculiar
geometries
properties.
Among
them,
grapheneplus,
a
derivative
of
penta-graphene,
has
been
proposed
exhibit
unusual
mechanical
electronic
behaviour.
In
this
work,
we
perform
comprehensive
first-principles
study
on
its
isoelectronic
isostructural
analogue,
grapheneplus-like
BCN
(gp-BCN)
monolayer.
It
is
found
that
gp-BCN
system
exhibits
robust
structural
stability
from
energetic,
dynamic,
thermal,
perspectives.
A
remarkable
anisotropy
observed
in
behaviour,
which
even
presents
in-plane
auxeticity
high
negative
Poisson's
ratio
-0.3.
Different
the
semimetallic
grapheneplus
one,
monolayer
semiconductor
direct
band
gap
3.23
eV.
High
electron
mobilities
up
103
cm2
V-1
s-1
appear
system,
are
one
two
orders
magnitude
greater
than
hole
mobilities.
Furthermore,
breaking
inversion
symmetry,
spontaneous
out-of-plane
polarization,
yielding
prominent
piezoelectric
responses
comparable
those
Janus
MoSSe,
WSSe
H-decorated
BN
systems.
Our
demonstrates
analogue
possesses
promising
mechanical,
electronic,
properties,
rendering
it
for
applications
nanoelectronics
nanosensors.
ACS Applied Materials & Interfaces,
Journal Year:
2024,
Volume and Issue:
16(3), P. 3674 - 3684
Published: Jan. 10, 2024
When
partial
discharges
occur
in
air-insulated
equipment,
the
air
decomposes
to
produce
a
variety
of
contamination
products,
resulting
reduction
insulation
performance
insulated
equipment.
By
monitoring
concentration
typical
decomposition
products
(CO,
NO,
and
NO2)
within
potential
faults
can
be
diagnosed.
MoS2
has
shown
promising
applications
as
gas-sensitive
semiconductor
material,
doping
metal
oxides
improve
properties
material.
Therefore,
this
work,
been
doped
using
popular
(ZnO,
TiO2)
day,
its
have
analyzed
compared
density
functional
theory
(DFT)
calculations.
The
stability
system
was
investigated
molecular
dynamics
methods.
related
adsorption
mechanism
by
configuration,
energy
band
structure,
states
(DOS)
analysis,
total
electron
(TED)
differential
charge
(DCD)
analysis.
Finally,
practical
application
sensing
is
evaluated.
results
show
that
oxide
nanoparticles
greatly
improves
conductivity,
gas
sensitivity,
selectivity
monolayer
products.
response
ZnO–MoS2
for
CO
at
room
temperature
(25
°C)
reaches
161.86
with
good
recovery
time
(0.046
s).
TiO2–MoS2
NO2
3.5
×
106
25
°C
(0.108
This
study
theoretically
solves
industrial
challenge
recycling
materials
provides
theoretical
value
resistive
chemical
sensors
Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: Feb. 12, 2024
Abstract
Tetragonal
graphene
nano-capsule
(TGC),
a
novel
stable
carbon
allotrope
of
sp
2
hybridization
is
designed
and
doped
with
phosphorus
(P)
to
study
the
O
3
SO
gas
sensitivity
via
density
functional
theory
calculation.
Real
frequencies
verified
natural
existence
both
TGC
P-doped
(PTGC).
Both
PTGC
suffer
structural
deformations
due
interaction
gases.
The
amount
charge
transfer
from
adsorbent
molecule
significantly
greater
for
adsorption
than
adsorption.
energies
+
complexes
are
−
3.46
4.34
eV
respectively,
whereas
value
decreased
0.29
0.30
respectively.
dissociation
observed
PTGC.
A
significant
variation
in
electronic
energy
gap
conductivity
results
which
can
provide
efficient
electrical
responses
blue/red
shift
optical
response
proved
be
way
detecting
types
adsorbed
exothermic
spontaneous
endothermic
non-spontaneous.
negative
change
entropy
verifies
thermodynamic
stability
all
complexes.
QTAIM
analysis
reveals
strong
covalent
or
partial
interactions
between
absorbent
adsorbate.
optimal
adsorbent-gas
strength
makes
promising
candidates
sensing.
Langmuir,
Journal Year:
2024,
Volume and Issue:
40(18), P. 9490 - 9500
Published: April 26, 2024
The
highly
sensitive
gas
sensors
used
to
monitor
the
decomposition
of
toxic
gases
in
dielectric
materials
electrical
equipment
are
vital
preventing
safety
problems
arising
from
corrosion
equipment.
Recently,
biphenylene
(BPN)
has
been
prepared
through
surface
interpolymer
hydrofluorination
(HF
zipper)
reaction,
whereas
potential
gas-sensitive
devices
based
on
BPN
monolayer
have
lacked
in-depth
investigation.
stable
geometries,
adsorption
energies,
interlayer
distances,
and
charge
transfers
small
molecules
(H2S,
SO2,
SOF2,
SO2F2)
produced
by
SF6
chalcogenide
adsorbed
original
systematically
researched
using
nonequilibrium
Green's
function
methods
density
functional
theory.
results
indicated
that
all
physisorbed,
while
type
turned
physisorption
chemisorption
when
carried
out
with
adsorbing
a
transition
metal
atom
(TMA).
In
addition,
characteristics
current–voltage
(I–V)
curves
H2S
SO2
TMA–BPN
revealed
currents
BPN-based
displayed
an
obvious
anisotropy,
zigzag
direction
larger
than
armchair
orientation
regardless
molecular
cases.
Moreover,
difference
for
TMA-decorated
changed
more
remarkably
before
after
direction.
This
work
offers
insights
into
design
monolayer.
ACS Sensors,
Journal Year:
2024,
Volume and Issue:
9(9), P. 4822 - 4832
Published: Sept. 12, 2024
Constructing
van
der
Waals
(vdW)
heterostructures
is
a
prospective
approach
that
essential
for
developing
new
generation
of
functional
two-dimensional
(2D)
materials
and
designing
conceptual
nanodevices.
Using
density-functional
theory
combined
with
nonequilibrium
Green's
function
allows
the
theoretical
systematic
exploration
electronic
structure,
transport
properties,
sensitivity
organic
small
molecules
adsorbed
on
2D
C
