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.
ACS Applied Electronic Materials,
Год журнала:
2024,
Номер
6(5), С. 3647 - 3656
Опубликована: Май 13, 2024
In
this
work,
efficient
approaches
to
modify
the
electronic
and
magnetic
properties
of
SnSSe
monolayer
are
proposed.
A
pristine
is
a
nonmagnetic
two-dimensional
(2D)
semiconductor
material
with
an
energy
gap
0.96(1.64)
eV
obtained
from
PBE
(HSE06)-based
calculations.
Different
single
vacancies,
divacancies,
trivacancies
make
appearance
middle-gap
states
tune
structure
without
producing
magnetism.
Specifically,
metallized
by
chalcogen
vacancy.
Meanwhile,
large
band-gap
reductions
on
order
88.84%,
38.54%/65.63%,
43.75%
take
place
upon
creation
Sn
vacancy,
Sn+S/Sn+Se
divacancy,
Sn+S+Se
trivacancy,
respectively.
Significant
magnetization
induced
doping
transition
metals.
Consequently,
total
moments
1.00,
2.00,
3.00,
4.00
μB
V,
Cr,
Mn,
Fe
atoms,
these
cases,
produced
mainly
localized
3d
electrons
metal
impurities.
The
V-/Fe-
Cr-/Mn-doped
systems
exhibit
feature-rich
half-metallic
diluted
structures,
As
representative
smallest
energy,
ordering
in
2Cr-doped
system
further
investigated.
ferromagnetic
spin-gapless
nature
found
2Cr-1
two
neighboring
Cr
atoms.
Further
separating
impurities
allows
antiferromagnetic
nature.
results
presented
herein
may
propose
functionalization
methods
prospective
optoelectronic
spintronic
2D
material.
Physical Chemistry Chemical Physics,
Год журнала:
2024,
Номер
26(23), С. 16603 - 16615
Опубликована: Янв. 1, 2024
This
investigation
delves
into
the
adsorption
characteristics
of
CO,
NO,
NO
2
,
NH
3
and
O
on
two-dimensional
(2D)
Janus
group-III
materials,
specifically
Al
XY
B
XY.
