Nanoscale,
Год журнала:
2023,
Номер
15(22), С. 9843 - 9863
Опубликована: Янв. 1, 2023
The
exotic
physicochemical
properties
of
TM
atom
(3d,
4d,
and
5d)
embedded
g-C4N3
as
a
novel
class
2D
monolayers
were
systematically
investigated
through
hierarchical
high-throughput
screening
combined
with
spin-polarized
first-principles
calculations.
After
several
rounds
efficient
screening,
18
types
TM2@g-C4N3
substrate
in
large
cavities
on
both
sides
asymmetrical
mode
have
been
obtained.
effects
transition
metal
permutation
biaxial
strain
the
magnetic,
electronic,
optical
comprehensively
deeply
analyzed.
By
anchoring
different
atoms,
various
magnetic
states
including
ferromagnetism
(FM),
antiferromagnetism
(AFM),
nonmagnetism
(NM)
can
be
Curie
temperatures
Co2@
Zr2@g-C4N3
are
substantially
improved
up
to
305
K
245
by
applying
-8%
-12%
compression
strains,
respectively.
This
makes
them
promising
candidates
for
low-dimensional
spintronic
device
applications
at
or
close
room
temperature.
Additionally,
rich
electronic
(metal,
semiconductor,
half-metal)
realized
strains
diverse
permutations.
Interestingly,
monolayer
undergoes
FM
semiconductor
→
half-metal
AFM
under
from
10%.
Notably,
embedding
atoms
dramatically
enhances
visible
light
absorption
compared
bare
g-C4N3.
Excitingly,
power
conversion
efficiency
Pt2@g-C4N3/BN
heterojunction
high
20.20%,
which
has
great
potential
solar
cell
applications.
multifunctional
materials
provides
candidate
platform
develop
circumstances
is
expected
prepared
future.
Molecular Physics,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 7, 2025
Cis-2-butene
and
trans-2-butene
are
highly
flammable
hazardous
vapours
that
commonly
evolved
in
the
production
of
various
chemicals,
such
as
plastics,
rubbers,
resins.
In
this
research
work,
we
used
hydrogenated
fullerite
C24
nanosheets
a
sensing
material
to
detect
cis-2-butene
trans-2-butene.
Firstly,
structural
firmness
is
studied
through
cohesive
formation
energy.
Furthermore,
PDOS
maps
energy
band
structures
utilised
comprehend
electronic
properties
base
material.
The
gap
has
been
calculated
be
2.785
eV.
By
analysing
adsorption
energy,
Mulliken
charge
transfer,
relative
variations,
can
understand
isomers
on
energies
ranging
from
–
0.256
1.752
eV
confirm
both
physically
adsorbed
C24.
Altogether,
results
conclude
could
vicinity.