Chemistry - A European Journal,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 2, 2024
Abstract
Band
gap
engineering
based
on
doped
two‐dimensional
(2D)
transition
metal
dichalcogenides
(TMDs)
has
shown
great
potential
in
the
design
and
development
of
new
nano
photoelectronic
devices
their
application
photoelectrocatalysis.
However,
there
are
two
key
issues
that
difficult
to
take
into
account,
namely
impurity
levels
induced
by
dopant
atoms
appear
forbidden
band
doping
system,
which
can
become
recombination
center
photogenerated
carriers,
thereby
reducing
photocatalytic
efficiency.
Compared
with
carrier
mobility
corresponding
systems,
intrinsic
2D
TMDs
is
too
low.
Understanding
mechanism
heteroatoms
these
systems
designing
crystal
structures
rationally
important
for
solving
problems.
In
this
study,
co‐doped
monolayer
WS
2
Nb
Re
were
designed
using
density
functional
theory,
graphene
(high
mobility)
assembled
a
heterostructure
concept
heterorecombination.
The
N‐P
type
co‐doping
retained
continuous
characteristics
original
while
also
providing
high
graphene,
yielding
an
excellent
multipurpose
material
manufacturing
high‐speed
Schottky
efficient
water‐splitting
H
evolution
catalysts.
Direct
Z-scheme-heterostructures
with
enhanced
redox
potential
are
increasingly
regarded
as
promising
materials
for
solar-driven
water-splitting.
This
arises
from
the
synergistic
interaction
between
intrinsic
dipoles
in
Janus
and
interfacial
electric
fields
across
layers.
In
this
study,
we
explore
photocatalytic
of
20
two-dimensional
Janus-transition-metal-dichalcogenide
(TMD)
heterobilayers
efficient
Utilizing
density-functional
theory
calculations,
first
screen
these
based
on
key
properties
such
band
gaps
magnitude
to
identify
candidates.
We
then
evaluate
additional
critical
factors,
including
carrier
mobility
surface
chemical
reactions,
fully
assess
their
performance.
By
examining
alignment
synthetic
internal
fields,
distinguish
Type-I,
Type-II,
Z-scheme
configurations,
enabling
targeted
design
optimal
materials.
Furthermore,
employ
Fröhlich
model
quantify
contributions
longitudinal-optical
phonon
mode,
providing
detailed
insights
into
how
mobility,
influenced
by
scattering,
affects
Our
results
reveal
that
several
Janus-TMDC
heterobilayers,
WSe2-SWSe,
WSe2-TeWSe,
WS2-SMoSe,
exhibit
strong
absorption
visible
spectrum
achieve
solar-to-hydrogen
conversion
efficiencies
up
33.24%.
research
highlights
a
viable
pathway
advancing
clean
energy
generation
through
processes.
