Journal of the American Chemical Society,
Год журнала:
2023,
Номер
145(41), С. 22826 - 22835
Опубликована: Окт. 5, 2023
A
twist
angle
at
a
van
der
Waals
junction
provides
handle
to
tune
its
optoelectronic
properties
for
variety
of
applications,
and
comprehensive
understanding
how
the
modulates
electronic
structure,
interlayer
coupling,
carrier
dynamics
is
needed.
We
employ
time-dependent
density
functional
theory
nonadiabatic
molecular
elucidate
angle-dependent
intervalley
transfer
recombination
in
bilayer
WS2.
Repulsion
between
S
atoms
twisted
configurations
weakens
increases
distance,
softens
layer
breathing
modes.
Twisting
has
minor
influence
on
K
valleys
while
it
lowers
Γ
raises
Q
because
their
wave
functions
are
delocalized
layers.
Consequently,
reduced
energy
gaps
accelerate
hole
structures.
Intervalley
electron
proceeds
nearly
an
order
magnitude
faster
than
transfer.
The
more
localized
values
larger
bandgaps
result
smaller
couplings
recombination,
making
3-4
times
slower
high-symmetry
B2g
breathing,
E2g
in-plane,
A1g
out-of-plane
modes
most
active
during
recombination.
extended
lifetimes
junctions
favorable
device
performance.
The Journal of Physical Chemistry Letters,
Год журнала:
2023,
Номер
14(40), С. 9126 - 9135
Опубликована: Окт. 4, 2023
Based
on
the
nonadiabatic
molecular
dynamics
(NAMD)
simulations
and
first-principles
calculations,
we
explore
overall
water-splitting
schemes
photogenerated
carrier
for
two
configurations
(CG
CyG)
of
CrS3/GeSe
van
der
Waals
heterostructures.
The
photocatalytic
direct
Z-schemes
migration
pathways
hydrogen
oxygen
evolution
reactions
(HER/OER)
are
constructed
based
electronic
properties.
solar-to-hydrogen
efficiency
(η'STH
values)
can
reach
10.60%
10.17%
further
rise
under
tensile
strain.
NAMD
results
demonstrate
similar
transfer
times
electron/hole
HER/OER
more
rapid
electron-hole
recombination
in
CG
enables
it
to
be
superior
CyG
performance.
Moreover,
Gibbs
free
energy
indicates
that
both
HERs
OERs
turn
spontaneously
proceed
with
at
pH
=
0-12.37
2.55-11.01,
respectively.
These
facts
reveal
heterostructure
is
promising
water
splitting.
Journal of Materials Chemistry A,
Год журнала:
2023,
Номер
12(4), С. 2359 - 2372
Опубликована: Дек. 15, 2023
Electronic
properties
and
diabatic
molecular
dynamics
simulations
reveal
that
the
maximum
solar-to-hydrogen
efficiency
of
photocatalytic
cascade
dual
Z-schemes
with
Bi(InAs
3
)/HfSeTe/ZrSe
2
heterostructures
can
reach
41.04%.
Journal of the American Chemical Society,
Год журнала:
2023,
Номер
145(41), С. 22826 - 22835
Опубликована: Окт. 5, 2023
A
twist
angle
at
a
van
der
Waals
junction
provides
handle
to
tune
its
optoelectronic
properties
for
variety
of
applications,
and
comprehensive
understanding
how
the
modulates
electronic
structure,
interlayer
coupling,
carrier
dynamics
is
needed.
We
employ
time-dependent
density
functional
theory
nonadiabatic
molecular
elucidate
angle-dependent
intervalley
transfer
recombination
in
bilayer
WS2.
Repulsion
between
S
atoms
twisted
configurations
weakens
increases
distance,
softens
layer
breathing
modes.
Twisting
has
minor
influence
on
K
valleys
while
it
lowers
Γ
raises
Q
because
their
wave
functions
are
delocalized
layers.
Consequently,
reduced
energy
gaps
accelerate
hole
structures.
Intervalley
electron
proceeds
nearly
an
order
magnitude
faster
than
transfer.
The
more
localized
values
larger
bandgaps
result
smaller
couplings
recombination,
making
3-4
times
slower
high-symmetry
B2g
breathing,
E2g
in-plane,
A1g
out-of-plane
modes
most
active
during
recombination.
extended
lifetimes
junctions
favorable
device
performance.
