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Journal of Spectroscopy and Dynamics 2011, 1: 10
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Research Article
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Geometries, electronic structure, polarizability, hyperpolarizability and spectral analysis on silicon dihydroxide substituted phthalocyanine for dye sensitized solar cells
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P. M. Anbarasana, P. Senthil kumara, S. Manimegalaia, G. Meenakshib, K. Subramanic
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a Department of Physics, Periyar University, Salem – 636 011, Tamilnadu, India
bDepartment of Physics, K.M.C.P.G.S, Lawspet, Puducherry – 605 008, India
c Department of Chemistry, K.M.C.P.G.S, Lawspet, Puducherry - 605 008, India
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Abstract |
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The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of Silicon dihydroxide dioxide substituted phthalocyanine dye sensitizer were studied based on Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines the single-excitation configuration interactions (CIS) with DFT, i.e. CIS-DFT(B3LYP). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on CIS-DFT calculations. The absorption bands are assigned to n?p* transitions. Calculated results suggest that the three lowest energy excited states of Silicon dihydroxide substituted phthalocyanine are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of Silicon dihydroxide in phthalocyanine geometries, electronic structures and electronic absorption spectra were analysed and these results were concluded that Silicon dihydroxide substituted phthalocyanine used in Dye Sensitized Solar Cells (DSSC) give a good conversion efficiency.
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Keywords |
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Dye Sensitizer, Density Functional Theory, Electronic Structure, NBO Analysis, Absorption Spectrum
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