Advanced Theory and Simulations,
Год журнала:
2023,
Номер
7(1)
Опубликована: Окт. 11, 2023
Abstract
In
this
work,
the
effects
of
doping
with
carbon
(C)
and
silicon
(Si)
on
electronic
magnetic
properties
phosphorus
nitride
(PN)
monolayer
are
investigated.
PN
is
stable,
exhibiting
semiconductor
nature
indirect
band
gap
1.81(2.89)
eV
calculated
by
standard
Perdew–Burke–Ernzerhof
(hybrid
HSE06)
functional.
C
Si
impurities
prefer
at
N
P
sublattices,
respectively.
slightly
magnetized
25%
total
moment
0.20
.
The
magnetization
stronger
in
remaining
cases
moments
1.00
Magnetic
produced
mainly
impurities.
addition,
codoping
also
investigated,
which
depends
strongly
interatomic
distance
between
Specifically,
inter‐dopant
interactions
preserve
non‐magnetic
monolayer,
but
significantly
reduce
energy
gap.
However,
further
separating
these
dopants
leads
to
emergence
magnetism
up
1.97
Results
may
introduce
doping‐based
effective
method
induce
feature‐rich
buckled
honeycomb
monolayer.
Such
that,
C‐
Si‐doped
sheets
recommended
for
spintronic
applications
considering
their
nature.
Advanced Theory and Simulations,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 23, 2025
Abstract
The
exploration
of
2D
materials
has
progressed
rapidly,
resulting
in
notable
advancements
across
a
range
technological
domains,
including
nanoelectronics,
photonics,
and
thermoelectric
devices.
These
are
distinguished
by
their
exceptional
structural
electronic
properties,
which
confer
numerous
advantages
over
3D
counterparts.
While
initial
research
is
primarily
focused
on
graphene,
the
discovery
new
polymorphic
structures
significantly
expanded
scope
materials,
introducing
novel
compounds
such
as
transition
metal
dichalcogenides
(TMDs),
boron
nitride,
phosphorene.
This
study
focuses
analysis
structural,
electronic,
optical
properties
monolayers
γ‐Si
2
XY
(X/Y
=
S,
Se,
Te),
with
an
emphasis
understanding
behavior
under
strain
physical
phenomena
induced
asymmetric
Janus
structures.
findings
contribute
to
broader
optimization
enhancing
potential
for
future
applications.
Nanoscale Advances,
Год журнала:
2023,
Номер
5(17), С. 4480 - 4488
Опубликована: Янв. 1, 2023
Doping
has
been
widely
employed
to
functionalize
two-dimensional
(2D)
materials
because
of
its
effectiveness
and
simplicity.
In
this
work,
the
electronic
magnetic
properties
pristine
doped
KF
monolayers
are
investigated
using
first-principles
calculations
based
on
density
functional
theory
(DFT).
Phonon
dispersion
curves
ab
initio
molecular
dynamics
(AIMD)
snapshots
indicate
good
stability
material.
The
band
structure
shows
an
insulating
behavior
monolayer,
with
indirect
gaps
4.80
(6.53)
eV
as
determined
PBE
(HSE06)
functional.
Its
ionic
character
is
also
confirmed
by
valence
charge
distribution
Bader
analysis,
generated
transfer
from
K-4s
orbital
F-2p
orbital.
at
both
anion
cation
sites
explored
N/O
Ca/Sr
dopants,
respectively,
due
their
dissimilar
configuration
in
comparison
that
host
atoms.
It
found
monolayer
significantly
magnetized,
where
total
moments
2.00
1.00
μB
obtained
via
N
O/Ca/Sr
doping,
respectively.
Moreover,
appearance
new
middle-gap
energy
states
leads
development
a
semiconductor
nature,
which
regulated
N-2p,
O-2p,
Ca-3d,
Ca-4s,
Sr-4d,
Sr-5s
orbitals.
Further
investigation
codoping
indicates
magnetic-semiconductor
nature
preserved,
synergistic
effects
dopants
play
key
role
codoped
systems.
results
presented
herein
introduce
doping
efficient
approach
obtain
prospective
d0
spintronic
materials,
functionality
not
accounted
for
monolayer.
Advanced Theory and Simulations,
Год журнала:
2023,
Номер
7(1)
Опубликована: Окт. 11, 2023
Abstract
In
this
work,
the
effects
of
doping
with
carbon
(C)
and
silicon
(Si)
on
electronic
magnetic
properties
phosphorus
nitride
(PN)
monolayer
are
investigated.
PN
is
stable,
exhibiting
semiconductor
nature
indirect
band
gap
1.81(2.89)
eV
calculated
by
standard
Perdew–Burke–Ernzerhof
(hybrid
HSE06)
functional.
C
Si
impurities
prefer
at
N
P
sublattices,
respectively.
slightly
magnetized
25%
total
moment
0.20
.
The
magnetization
stronger
in
remaining
cases
moments
1.00
Magnetic
produced
mainly
impurities.
addition,
codoping
also
investigated,
which
depends
strongly
interatomic
distance
between
Specifically,
inter‐dopant
interactions
preserve
non‐magnetic
monolayer,
but
significantly
reduce
energy
gap.
However,
further
separating
these
dopants
leads
to
emergence
magnetism
up
1.97
Results
may
introduce
doping‐based
effective
method
induce
feature‐rich
buckled
honeycomb
monolayer.
Such
that,
C‐
Si‐doped
sheets
recommended
for
spintronic
applications
considering
their
nature.
