Modern Physics Letters B,
Journal Year:
2024,
Volume and Issue:
39(07)
Published: May 30, 2024
The
widespread
use
of
nonlinear
optical
(NLO)
materials
for
contemporary
technologies
has
sparked
intense
interest
in
their
production
with
the
creation
a
continuous
endeavor.
In
this
theoretical
study,
we
investigate
NLO
responses
doped
superalkali
(SA)
metal
salts
planar
boron
sheets
(PBSs).
We
consider
four
different
substrates
(B[Formula:
see
text],
B[Formula:
text]F
3
,
and
)
to
create
12
new
surfaces
(1-12)
by
doping
SAs
(Li
2
F,
Li
OF,
O
them.
optimize
geometries
these
analyze
frontier
molecular
orbitals
(FMOs)
natural
bond
(NBO)
obtain
insights
into
global
chemical
reactivity.
also
examined
ranging
as
1.22–[Formula:
3.39–[Formula:
[Formula:
text][Formula:
text]e.s.u.
Our
results
reveal
that
exhibit
stronger
compared
undoped
surfaces,
strongest
response
is
found
-doped
surface.
role
various
segments
FMOs
investigated
using
TDOS
PDOS
spectral
analyses.
To
comprehend
relationship
between
SA
molecule
more
effectively,
non-covalent
interaction
(NCI)
investigation
carried
out.
Additionally,
Time-dependent
DFT
(TD-DFT)
simulations
are
done
UV–Vis
analysis
observe
significant
redshifts
up
1050[Formula:
text]nm.
All
SA-doped
thermodynamically
stable
improved
responses,
so
proposed
be
used
during
construction
advanced
responses.
ChemistrySelect,
Journal Year:
2024,
Volume and Issue:
9(26)
Published: July 5, 2024
Abstract
In
this
study,
we
focused
on
the
design
and
analysis
of
maquettes
direct
band
gap
semiconductor
Zn
1−x
Be
x
oxide.
We
began
by
conducting
a
careful
survey
its
60
new
designs
among
them,
selecting
six
(M1‐M6).
These
were
then
subjected
to
various
analyses
such
as
spin
density,
charge
distribution,
electronic
excitation
behavior,
nonlinear
optical
(NLO)
properties,
chemical
stability.
By
studying
their
FMO
characteristics
UV‐Vis
allowed
us
visualize
distribution
within
identify
regions
potential
electrophilic
nucleophilic
reactivity
under
UV
ranged
with
considerable
push‐pull.
Their
λ
max
values
from
345–892
nm,
maquette
M2
having
highest
value
at
892
nm.
The
evaluation
transition
dipole
moments
provided
information
ability
undergo
transitions
interact
external
fields.
dataset
included
(e.s.u)
for
M6,
μ
(16.00),
α×10
−24
(29.5),
β
×10
(9.67),
γ×10
(11.32),
VIP
(3.03
eV).
also
assessed
determine
resilience
suitability
practical
applications.
findings
contribute
understanding
utilization
these
in
technological
applications,
optoelectronics
materials
science.
