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Issue 29, 2011
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Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications

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Abstract

Charge separation in excited states upon visible light absorption is a central process in photovoltaic solar cell applications. Employing state-of-the-art first principles calculations based on time-dependent density functional theory (TDDFT), we simulate electron–hole dynamics in real time and illustrate the microscopic mechanism of charge separation at the interface between organic dye molecules and oxide semiconductor surfaces in dye-sensitized solar cells. We found that electron–hole separation proceeds non-adiabatically on an ultrafast timescale <100 fs at an anthocyanin/TiO2 interface, and it is strongly mediated by the vibrations of interface Ti–O bonds, which anchor the dye onto the TiO2 surface. The obtained absorption spectrum and electron injection timescale agree with experimental measurements.

Graphical abstract: Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications

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Article information


Submitted
28 Feb 2011
Accepted
17 May 2011
First published
28 Jun 2011

Phys. Chem. Chem. Phys., 2011,13, 13196-13201
Article type
Paper

Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications

Y. Jiao, Z. Ding and S. Meng, Phys. Chem. Chem. Phys., 2011, 13, 13196
DOI: 10.1039/C1CP20540D

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