As
a
new
type
of
gas
sensor,
MXenes
material
is
great
significance
in
indoor
harmful
detection.
The
geometric,
electronic,
and
magnetic
properties
CH4
adsorbed
on
intact,
F-vacancy
defected,
transition-metal
(TMs:
Mn,
Co,
Ni,
Zn,
Nb,
Mo)
doped
V2CF2
have
been
investigated
based
density
functional
theory.
Perfect
defected
substrates
exhibited
low
charge
transfer,
long
adsorption
distance,
small
energy
for
CH4.
mechanism
was
physical
adsorption.
After
introducing
Co
Ni
dopants,
the
changed
to
be
chemisorption.
Additionally,
asymmetric
electron
spin
distribution
between
dopant
V
atom
caused
substrate
change
from
being
non-magnetic
magnetic,
as
shown
by
electronic
states
diagrams.
hybridization
TM-3d
orbitals
p
molecule
significantly
improved
stability.
It
hoped
that
results
could
provide
ideas
creating
sensors
MXenes.
Journal of Physics D Applied Physics,
Год журнала:
2024,
Номер
57(16), С. 165001 - 165001
Опубликована: Янв. 9, 2024
Abstract
This
study
proposes
a
novel
approach
to
enhanced
the
perpendicular
magnetic
anisotropy
(PMA)
of
Fe
adsorbed
on
MoSi
2
N
4
substrate
through
hole
doping.
First
principles
calculations
are
employed
investigate
PMA
freestanding
and
Fe/MoSi
complex
system.
It
is
found
that
atom
slightly
increases
from
monolayer
system,
which
attributed
overlap
between
Fe-
3d
N-
2p
orbitals.
More
interestingly,
it
atoms
in
can
be
further
by
doping,
enables
increase
significantly,
up
four
times
original
value.
finding
provides
promising
way
enhance
two-dimensional
(2D)
spintronic
devices.
These
results
offering
potential
applications
developing
advanced
2D
As
a
new
type
of
gas
sensor,
MXenes
material
is
great
significance
in
indoor
harmful
detection.
The
geometric,
electronic,
and
magnetic
properties
CH4
adsorbed
on
intact,
F-vacancy
defected,
transition-metal
(TMs:
Mn,
Co,
Ni,
Zn,
Nb,
Mo)
doped
V2CF2
have
been
investigated
based
density
functional
theory.
Perfect
defected
substrates
exhibited
low
charge
transfer,
long
adsorption
distance,
small
energy
for
CH4.
mechanism
was
physical
adsorption.
After
introducing
Co
Ni
dopants,
the
changed
to
be
chemisorption.
Additionally,
asymmetric
electron
spin
distribution
between
dopant
V
atom
caused
substrate
change
from
being
non-magnetic
magnetic,
as
shown
by
electronic
states
diagrams.
hybridization
TM-3d
orbitals
p
molecule
significantly
improved
stability.
It
hoped
that
results
could
provide
ideas
creating
sensors
MXenes.
