- Tytuł:
- DFT studies on the electronic structures of 4-methoxybenzonitrile dye for Dye-Sensitized Solar Cell
- Autorzy:
-
Prakasam, A
Sakthi, D
Anbarasan, P.M. - Powiązania:
- https://bibliotekanauki.pl/articles/412205.pdf
- Data publikacji:
- 2013
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
Dye sensitizer
density functional theory
electronic structure
absorption spectrum - Opis:
- The geometries, electronic structures, polarizabilities and hyperpolarizabilities of organic dye sensitizer 4-methoxybenzonitrile was studied based on ab initio HF and Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by Time Dependent DFT (TDDFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TDDFT calculations. The absorption bands are assigned to π→π* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 4-methoxybenzonitrile is due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer 4-methoxybenzonitrile, is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of nitro group in 4-methoxybenzonitrile in geometries, electronic structures, and spectral properties were analyzed.
- Źródło:
-
International Letters of Chemistry, Physics and Astronomy; 2013, 7, 1; 8-22
2299-3843 - Pojawia się w:
- International Letters of Chemistry, Physics and Astronomy
- Dostawca treści:
- Biblioteka Nauki
Artykuł