Van
der
Waals
heterostructures
(vdWHs)
have
garnered
significant
interest
as
unique
structures
for
future
nanoelectronic
devices.
A
novel
BC6N/ZnO
vdWH
was
prepared
by
superimposing
BC6N
semiconductor
wafers
onto
a
hexagonal
ZnO
monolayer.
The
electronic
structure,
optical
absorptivity,
and
power
conversion
efficiency
(PCE)
of
the
under
tensile
strain
were
studied
using
first-principles
calculations.
band
structure
exhibits
type-I
alignment
with
direct
bandgap
1.92
eV.
is
transformed
into
type-II
indirect
when
uniaxial
biaxial
strains
increase
to
10%.
increased
(from
2.20
eV)
monotonically
(0%–10%)
but
nearly
independent
strain.
exhibited
wide
range
strong
absorption
in
ultraviolet
(UV)–visible
range;
absorptivity
curve
red-shifted,
showed
UV
region
increasing
PCE
reached
22.5%
15.3%
10%
strains,
respectively.
tunable
excellent
ultrahigh
provide
important
guidance
designing
two-dimensional
high-efficiency
photovoltaic
iScience,
Journal Year:
2023,
Volume and Issue:
26(10), P. 108025 - 108025
Published: Sept. 23, 2023
Van
der
Waals
heterostructures
(vdWHs)
showcase
robust
and
tunable
light-matter
interactions,
establishing
an
intriguing
realm
for
investigating
atomic-scale
photocatalytic
properties.
Here,
we
employ
Physical Chemistry Chemical Physics,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
The
arsenene/g-C
6
N
van
der
Waals
heterojunction,
with
its
direct
Z-scheme
structure,
demonstrates
remarkable
stability
and
high
photocatalytic
efficiency.
The Journal of Physical Chemistry C,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 25, 2025
Adsorption
is
a
critical
factor
in
heterogeneous
catalysis,
as
the
interaction
between
adsorbate
and
adsorbent
significantly
impacts
catalytic
efficiency
selectivity.
In
this
study,
we
utilized
density
functional
theory
(DFT)
to
comprehensively
analyze
adsorption
behavior
of
various
oxygenates
on
surfaces
metal
dioxide
(MO2)
catalysts.
Our
findings
reveal
strong
dependence
energy
(Ead)
two
primary
descriptors:
effective
charge
(eeff)
oxygen
atoms
electron
affinity
(EA)
surface
MO2.
We
observed
that
with
more
negative
eeff
exhibit
stronger
adsorption,
while
MO2
lower
EA
offer
greater
stability.
Using
these
descriptors,
predictive
Ead
scaling
relationship
was
developed
validated
across
different
surfaces.
This
descriptor-based
model
establishes
an
efficient
framework
for
accurately
predicting
strength
offers
valuable
theoretical
insights
designing
screening
catalysts
optimized
properties.
RSC Advances,
Journal Year:
2025,
Volume and Issue:
15(17), P. 13076 - 13085
Published: Jan. 1, 2025
In
this
study,
we
investigated
the
structural,
optoelectronic,
and
photocatalytic
properties
of
GaN-based
van
der
Waals
heterostructures
incorporating
halogens
(Cl,
Br)
chalcogens
(Se,
Te).
