A series of metal-free imidazole derivative dyes (C2, C3, C4,
and C5) are virtually designed based on the original
synthesized dye (E)-3-(5-(4,5-bis(4-(diphenylamino)phenyl)-
1-ethyl-1H-imidazol-2-yl)thiophen-2-yl)-2-cyanoacrylic acid
(C1). All these dyes are designed by varying the π-bridge parts
for dye-synthesized solar cells. The photovoltaic and
optoelectronic properties have been investigated theoretically
by using density functional theory (DFT) and time-dependent
density functional theory (TD-DFT) methods. Many
parameters have been investigated and evaluated to influence
the modulation of the π-bridge groups. The optimization
geometries, electronic structures, electronic absorption
spectra, highest occupied molecular orbital (HOMO), lowest
unoccupied molecular orbital (LUMO), energy gap, and
oscillator strength of all these dyes were characterized and
investigated theoretically. From the results, the C2 dye (with
two thiophene molecules as a spacer) was shown to have the
lowest energy gap (1.91 eV) and the lowest LUMO, which
indicates that the dye has the best electron injection to the
TiO2 surface than other dyes.
Publication Date
4/26/2022
Publisher
Sami Publishing Company
Volume No
4
Issue No
DOI
10.22034/ecc.2022.329803.1327
Pages
9
Keywords
DSSCs; imidazole; π-Bridge; energy gapand density functional theory.
هيثم دلول حنون | Haitham Dalol Hanoon | 6697