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

Prakasam, A.; Sakthi, D.; Anbarasan, P.M.

doi:10.18052/www.scipress.com/ILCPA.12.8

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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.

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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:

April 2013

Authors:

A. Prakasam, D. Sakthi, P.M. Anbarasan

Keywords:

Absorption Spectrum, Density Functional Theory, Dye Sensitizer, Electronic Structure

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Creative Commons Attribution 4.0 International License

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