As
society
develops,
people
pay
more
attention
to
the
application
of
solar
cell
harvest
inexhaustible
power,
which
has
a
benefit
greenness
and
cleanness.
In
this
paper,
we
construct
14
heterostructures
composed
g-C3N4
Ⅲ-Ⅴ
materials
based
on
first-principles
calculations.
We
systematically
analyse
their
stability
property
find
periodic
rule
binding
energy
change
about
atomic
number
material.
select
9
stable
van
der
Waals
(vdWs)
further
band
alignment
power
conversion
efficiency
(PCE).
CN/GaAs-Gadown
is
type-Ⅱ
heterostructure
with
indirect
gap
1.38
eV
PCE
reaches
15.2%.
The
construction
effectively
promotes
optical
absorption
in
visible-spectrum
compared
two
monolayers.
This
paper
analyses
constructed
vdWs
materials,
electronic
structures
potential
as
cell.
Advanced Theory and Simulations,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 9, 2024
Abstract
Janus
transition
metal
dichalcogenides
(JTMDs)
have
garnered
significant
interest
from
the
scientific
community
owing
to
their
remarkable
physical
and
chemical
features.
The
existence
of
intrinsic
dipoles
makes
them
different
conventional
dichalcogenides.
These
properties
are
useful
in
various
potential
applications,
including
energy
storage,
generation,
other
electronic
devices.
JTMDs
considered
a
hot
topic
two
dimensional
(2D)
materials
research,
making
it
necessary
understand
fundamental
use
applications.
This
review
covers
difference
between
dichalcogenide‐based
2D
materials.
discussion
encompasses
characteristics
monolayer,
bilayer,
multilayer
materials,
focusing
on
structural
stability,
electronics
properties,
optical
piezoelectricity,
Rashba
effects.
impact
external
stimuli
such
as
strain
electric
field
toward
engineering
ground
state
monolayer
is
discussed.
Additionally,
applications
monolayers,
gas
sensors,
catalysis,
electrochemical
thermoelectric,
solar
cells,
effect
transistors,
highlighted,
emphasizing
enhancing
performance.
Finally,
prospects
for
next‐generation
devices
highlighted.
Sustainable Energy & Fuels,
Год журнала:
2024,
Номер
8(19), С. 4507 - 4518
Опубликована: Янв. 1, 2024
In
this
paper,
the
geometric
structures
and
electronic
optical
properties
of
h-BAs/MoXTe
(X
=
S,
Se)
heterojunctions
are
systematically
investigated
based
on
first-principles
calculations.
Molecules,
Год журнала:
2024,
Номер
29(21), С. 5086 - 5086
Опубликована: Окт. 28, 2024
This
study
investigates
the
adsorption
characteristics
of
pristine
MoTe2
monolayer
and
metal
atom
(Co,
V,
W,
Zr)-modified
on
hazardous
gases
CO,
CH3CHO,
C6H6
based
density
functional
theory.
The
mechanism
was
studied
from
perspectives
molecular
differences,
band
structures,
orbitals,
states.
Research
analysis
showed
that
changes
in
conductivity
caused
by
different
substrate
were
significantly
different,
which
can
be
used
to
prepare
gas
sensing
materials
with
selective
sensitivity
for
C6H6.
lays
a
reliable
theoretical
foundation
toxic
using
atom-modified
materials.
