In
this
letter,
we
demonstrate
electric
field-induced
band
modification
of
an
asymmetrically
twisted
hBN/BLG/hBN
supermoire
lattice.
Distinct
from
unaligned
BLG/hBN
systems,
observe
regions
in
the
density-displacement
field
(n-D)
plane
where
device
conductance
is
independent
n
and
decreases
as
|D|
increases.
This
distinction
arises
due
to
angle
asymmetry
between
layers,
which
induces
field-controlled
layer
polarization.
We
identify
D-dependent
additional
gaps
near
charge
neutrality
point
that
appear
conduction
(valence)
for
negative
(positive)
D
values.
quantum
Hall
regime,
new
6-fold
degenerate
Landau
levels
are
observed.
Our
findings
establish
asymmetric
heterostructure,
external
vertical
displacement
affects
valence
bands
very
differently
sheds
light
on
patterns
noted
previous
studies.
The
Rashba
effect
is
quintessential
in
condensed
matter
physics,
appearing
virtually
any
electronic
heterostructure.
Its
well-known
manifestation
a
tangential
spin
texture.
Here,
the
authors
theoretically
demonstrate
emergence
and
engineering
of
radial
textures
twisted
van
der
Waals
heterostructures
using
rigorous
first-principles
simulations
phenomenological
modeling.
These
predictions
offer
new
opportunities
for
controlling
manipulation,
as
well
tuning
correlated
states
superconductivity
realm.
Journal of Applied Physics,
Journal Year:
2024,
Volume and Issue:
135(14)
Published: April 12, 2024
In
this
research,
we
utilized
density
functional
theory
(DFT)
computations
to
perform
ab
initio
molecular
dynamics
simulations
and
static
calculations
on
graphene,
hexagonal
boron
nitride,
their
heterostructures,
subjecting
them
strains,
perturbations,
twist
angles,
defects.
The
gathered
energy,
force,
virial
information
informed
the
creation
of
a
training
set
comprising
1253
structures.
Employing
Neural
Evolutionary
Potential
framework
integrated
into
Graphics
Processing
Units
Molecular
Dynamics,
fitted
machine
learning
potential
(MLP)
that
closely
mirrored
DFT
energy
surface.
Rigorous
validation
lattice
constants
phonon
dispersion
relations
confirmed
precision
dependability
MLP,
establishing
solid
foundation
for
subsequent
thermal
transport
investigations.
A
further
analysis
impact
angles
uncovered
significant
reduction
in
conductivity,
particularly
notable
heterostructures
with
decline
exceeding
35%.
conductivity
primarily
stems
from
angle-induced
softening
modes
accompanying
increase
scattering
rates,
which
intensifies
anharmonic
interactions
among
phonons.
Our
study
underscores
efficacy
MLP
delineating
attributes
two-dimensional
materials
while
also
elucidating
micro-mechanisms
behind
influence
angle
offering
fresh
perspectives
design
advanced
management
materials.
Although
hydrogen
is
almost
always
present
in
the
growth
environments
of
two-dimensional
(2D)
transition
metal
dichalcogenides
(TMDs),
there
a
lack
global
structure
search
atoms
on
different
TMDs
as
well
corresponding
electronic
properties
variation
and
underlying
mechanisms
for
properties.
A
atom
in/on
monolayer
(ML)
H-phase
MX2
(M
=
Mo,
W;
X
S,
Se,
Te)
can
be
an
interstitial
(HInt)
or
adatom
either
vertically
(HVert)
tilted
above
(HTilt)
atom.
In
this
paper,
scanning
adsorption
structures
on/in
MX2's
shows
that
most
stable
with
MoS2
WS2
HTilt
due
to
repulsion
between
lone-pair
electrons
sulfur
hydrogen-sulfur
bonding
electrons,
while
MoSe2,
WSe2,
MoTe2,
HInt
becomes
favored
larger
lattice
constant
these
TMDs.
Both
introduce
fully
spin-polarized
levels
close
conduction
band
but
have
origins
spin
polarization
M
atoms,
gaining
losing
structures,
respectively.
The
special
case
which
does
not
exhibit
electron
delocalization.
Moreover,
diffusion
barrier
analyses
adatoms
indicate
from
relatively
slow
process
at
room
temperature.
we
broaden
understanding
clarify
several
interaction
MX2's.
These
insights
are
vital
importance
various
applications
such
(opto)electronics,
spintronics,
catalysis.
locked
icon
Physics
Subject
Headings
(PhySH)AdsorptionElectronic
structure2-dimensional
systemsTransition
dichalcogenidesMagnetic
momentDensity
functional
calculationsFirst-principles
calculations
Nano Letters,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 14, 2025
Recent
research
in
twistronics,
particularly
small-angle
twisted
bilayers
of
transition
metal
dichalcogenides,
has
uncovered
exciting
phenomena
like
periodic
arrays
excitonic
quantum
emitters,
exotic
many-body
states,
and
long-lived
interlayer
excitons.
However,
less
explored
been
the
physics
large-angle,
incommensurate
bilayers,
where
periodicity
breaks
down.
In
this
study,
we
demonstrate
emergence
a
brightened
dark
intralayer
exciton
n-doped
molybdenum
diselenide
homobilayer.
This
diffuses
more
efficiently
than
bright
excitons
or
trions,
with
diffusion
lengths
over
4
μm.
Temperature-dependent
spectra
show
trion,
observe
robust
valley
coherence.
unique
behavior
is
attributed
to
small
mixing
spin-resolved
conduction
bands,
caused
by
lack
out-of-plane
reflection
symmetry
strong
dielectric
contrast.
Our
findings
open
new
possibilities
for
valleytronic
devices
using
valley-robust
"mixed"