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TiO2 photovoltaic applications

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Natural Dyes Adsorbed on TiO2 Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection

Sheng Meng, Jun Ren, and Efthimios Kaxiras*


Nano Lett., 8 (10), 3266–3272, 2008. 10.1021/nl801644d
Web Release Date: September 13, 2008

Copyright © 2008 American Chemical Society


We investigate the electronic coupling between a TiO2 nanowire and a natural dye sensitizer, using state-of-the-art time-dependent first-principles calculations. The model dye molecule, cyanidin, is deprotonated into the quinonoidal form upon adsorption on the wire surface. This results in its highest occupied molecular orbital (HOMO) being located in the middle of the TiO2 bandgap and its lowest unoccupied molecular orbital (LUMO) being close to the TiO2 conduction band minimum (CBM), leading to greatly enhanced visible light absorption with two prominent peaks at 480 and 650 nm. We find that excited electrons are injected into the TiO2 conduction band within a time scale of 50 fs with negligible electron−hole recombination and energy dissipation, even though the dye LUMO is located 0.1−0.3 eV lower than the CBM of the TiO2 nanowire.


Written by Elgie Shepard

October 29, 2008 at 3:45 pm

Posted in Personal Use

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