Hydrostatic pressure effect on excited state properties of room temperature phosphorescence molecules: A QM/MM study
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy,
Год журнала:
2024,
Номер
320, С. 124626 - 124626
Опубликована: Июнь 8, 2024
Язык: Английский
Hydrostatic Pressure Effect on Excited State Properties of Room Temperature Phosphorescence Molecules: A Qm/Mm Study
Опубликована: Янв. 1, 2024
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DOI
Язык: Английский
Minimizing Efficiency Roll-Off in Organic Emitters via Enhancing Radiative Process and Reducing Binding Energy: A Theory Insight
The Journal of Physical Chemistry A,
Год журнала:
2024,
Номер
128(45), С. 9721 - 9729
Опубликована: Окт. 31, 2024
Organic
solid-state
lasers
have
received
increasing
attention
due
to
their
great
potential
for
realizing
organic
continuous-wave
or
electrically
driven
lasers.
Moreover,
they
exhibit
significant
promise
optoelectronic
devices
chemically
tunable
properties
and
cost-effective
self-assembly
traits.
Recently,
a
progress
has
been
made
in
via
spatially
separated
charge
injection
lasing.
However,
making
directly
semiconductor
is
very
challenging.
It
difficult
because
of
number
excitonic
losses
caused
by
the
spin-forbidden
nature
as
well
serious
efficiency
roll-off
at
high
current
density.
Here,
multifunction
gain
material,
functioning
both
thermally
activated
delayed
fluorescence
(TADF)
emitter
with
exceptional
optical
source
phosphorescence,
was
theoretically
investigated.
The
new
molecule
we
designed
exhibits
reduction
triplet
accumulation
through
an
effective
exciton
radiative
process
(5-fold
boost
figure
merit)
significantly
decreased
binding
energy
(dipole
moment
from
5.77
14.03
D),
which
benefit
amplified
spontaneous
emission
lasing
emission.
Our
work
provides
theoretical
insights
into
may
contribute
development
efficient
laser-gaining
molecules.
Язык: Английский
Enhancing reverse intersystem crossing process of thermally activated delayed fluorescence molecules with through-space charge transfer feature by acceptor engineering strategy
Molecular Physics,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 20, 2024
Developing
efficient
thermally
activated
delayed
fluorescence
(TADF)
molecule
with
through-space
charge
transfer
(TSCT)
feature
remains
a
great
challenge,
and
theoretical
investigation
to
reveal
the
inner
luminescence
mechanisms
is
highly
desired.
Herein,
photophysical
properties
of
eight
TSCT-type
TADF
molecules
are
studied
by
first-principle
calculations.
Results
show
that
small
S1–T1
energy
gaps
large
SOC
constants
obtained
for
all
molecules,
transition
can
be
adjusted
acceptor
engineering
strategy.
The
ISC
RISC
processes
enhanced
adopting
A–D–A
configurations.
Thus,
previous
experimental
measurements
reasonably
explained,
six
new
proposed.
Язык: Английский