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DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell
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DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell

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Abstract:

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.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 12)
Pages:
8-22
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.12.8
Citation:
A. Prakasam et al., "DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell", International Letters of Chemistry, Physics and Astronomy, Vol. 12, pp. 8-22, 2013
Online since:
Sep 2013
Authors:
A. Prakasam, D. Sakthi, P.M. Anbarasan
Keywords:
Absorption Spectrum, Density Functional Theory, Dye Sensitizer, Electronic Structure
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Open Access

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This work is licensed under a
Creative Commons Attribution 4.0 International License

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