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.
ACS symposium series,
Год журнала:
2024,
Номер
unknown, С. 107 - 144
Опубликована: Май 15, 2024
The
escalating
energy
demand,
coupled
with
the
depletion
of
conventional
sources
and
their
high
consumption,
emphasizes
urgent
need
for
researchers
to
explore
renewable
alternatives
support
sustainable
development.
Existing
resources
are
currently
meeting
our
requirements
but
exhibit
environmental
problems.
Water
is
one
most
viable
H2
generation.
splitting
under
visible-light
illumination
key
processes
production
which
helps
mitigate
global
warming.
However,
widespread
acceptance
this
approach
has
been
constrained
due
its
insufficient
efficiency
existing
nanocatalysts,
such
as
instability,
recombination
rate,
photo-corrosion.
focus
now
turned
toward
two-dimensional
transition
metal
dichalcogenides
(TMDs)
because
distinctive
optical
electronic
characteristics.
This
chapter
discusses
recent
progress
in
photocatalysis
by
TMDs,
novel
heterojunction
designs,
factors
affecting
evolution
theoretical
studies.
It
concluded
suggesting
future
perspectives
photocatalytic
water
splitting,
highlighting
importance
TMDs
photocatalysis.
The
van
der
Waals
(vdW)
heterostructure
has
been
considered
a
promising
approach
to
efficient
photocatalytic
water
splitting.
In
this
work,
the
novel
Sc2CF2/Ti2CO2
theoretically
developed.
It
is
found
that
an
indirect
semiconductor
with
band
gap
of
0.58
eV,
and
it
owns
type-II
alignment
significance
separation
photogenerated
carriers.
not
only
exceeds
two
monolayers
in
carrier
mobility
but
also
exhibits
enhanced
absorption
performance.
transfer
carriers
follows
Z-scheme
path,
edge
positions
guarantee
its
suitability
for
change
Gibbs
free
energy
indicates
solar
can
effectively
drive
splitting
heterostructure.
effects
biaxial
strain
on
electronic,
optical,
properties
have
discussed.
All
results
suggest
candidate
direct
photocatalyst
towards
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.
