Computational study of new pyranylidene-based D-π-A-A dyes: Effect of the change of the auxiliary acceptor
In this study, four D-π-A-A molecules, based on pyranylidene as the donor, were developed by modification of the auxiliary acceptor. These molecules were theoretically studied using DFT and TD-DFT methods. The optoelectronic and photovoltaic properties were calculated as HOMO, LUMO, E gap , VOC (the...
Saved in:
Published in | E3S web of conferences Vol. 469; p. 40 |
---|---|
Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
EDP Sciences
01.01.2023
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | In this study, four D-π-A-A molecules, based on pyranylidene as the donor, were developed by modification of the auxiliary acceptor. These molecules were theoretically studied using DFT and TD-DFT methods. The optoelectronic and photovoltaic properties were calculated as HOMO, LUMO, E
gap
, VOC (the open-circuit photovoltage), λ
max
(the maximum absorption wavelength), E
ex
(the vertical excitation energies), f (the oscillator strengths) in order to study the effect of auxiliary acceptor change on the enhancement of light absorption capabilities and increase of intramolecular charge transfer ICT. The findings indicate that the D4 dye performs better than the rest of the dyes as it is characterized by a low energy gap (E
gap
=1.549 eV) and a maximum wavelength (λ
max
=758 nm). Therefore, the D4 dye is a good candidate for use as a DSSC sensitizer. |
---|---|
ISSN: | 2267-1242 2267-1242 |
DOI: | 10.1051/e3sconf/202346900040 |