We employ time-dependent density functional theory to study the optical properties of a squaraine sensitized TiO(2) system, as a model for the corresponding dye-sensitized solar cell. The all-organic squaraine dye is particularly promising for light absorption in the red spectral region. We compute the photoabsorption spectrum of a periodic TiO(2) slab exposing anatase (101) surfaces, both for the clean slab and for the surface covered by the squaraine dye. Those spectra are compared to recent experimental data. The main absorption peaks are analyzed, concluding that both direct and indirect charge injection mechanisms are active in this system.

Time-dependent density functional theory study of squaraine dye-sensitized solar cells / Rocca, D.; Gebauer, R.; De Angelis, F.; Nazeeruddin, M. K.; Baroni, S.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 475:1-3(2009), pp. 49-53. [10.1016/j.cplett.2009.05.019]

Time-dependent density functional theory study of squaraine dye-sensitized solar cells

Rocca, D.;Baroni, S.
2009-01-01

Abstract

We employ time-dependent density functional theory to study the optical properties of a squaraine sensitized TiO(2) system, as a model for the corresponding dye-sensitized solar cell. The all-organic squaraine dye is particularly promising for light absorption in the red spectral region. We compute the photoabsorption spectrum of a periodic TiO(2) slab exposing anatase (101) surfaces, both for the clean slab and for the surface covered by the squaraine dye. Those spectra are compared to recent experimental data. The main absorption peaks are analyzed, concluding that both direct and indirect charge injection mechanisms are active in this system.
2009
475
1-3
49
53
https://www.sciencedirect.com/science/article/abs/pii/S0009261409005624?via%3Dihub
Rocca, D.; Gebauer, R.; De Angelis, F.; Nazeeruddin, M. K.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16150
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