Modern Physics Letters B,
Год журнала:
2024,
Номер
39(07)
Опубликована: Май 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.
