The
present
study
accounts
for
the
structural
and
electronic
properties
of
a
zero-dimensional
coronene
QD
its
substituted
structures
with
seven
different
functional
groups.
substitution
groups
leads
to
alteration
centrosymmetric
geometry
flake
thus,
incredible
were
observed
functionalized
QDs.
cohesive
energy
QDs
was
be
reduced
due
increased
reactivity
band
gap
seen
increase.
Infrared
spectra
traced
all
confirm
availability
their
participation
in
chemical
reactivity.
After
groups,
extremely
enhanced
light
harvesting
efficiency
obtained.
Furthermore,
sensing
capability
CO,
CO2,
NH3
also
calculated
it
found
that
C-cyano,
C-nitro,
C-nitroso,
C-pyrrolidine,
C-thionyl
have
better
capabilities
CO2
molecules.
C-pyrrolidine
had
highest
value
about
96%.
This
reflects
potential
photosensitive
candidature
C-pyrrolidine.
Therefore,
sets
perfect
benchmark
designing
fabricating
efficient
materials
gas-sensing
devices
using
introduced
near
future.
