Issue 43, 2010

Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells

Abstract

One of the major and unique components of dye-sensitized solar cells (DSSC) is the iodide/triiodide redox couple. Periodic density-functional calculations have been carried out to study the interactions among three different components of the DSSC, i.e. the redox shuttle, the TiO2 semiconductor surface, and nitrogen containing additives, with a focus on the implications for the performance of the DSSC. Iodide and bromide with alkali metal cations as counter ions are strongly adsorbed on the TiO2 surface. Small additive molecules also strongly interact with TiO2. Both interactions induce a negative shift of the Fermi energy of TiO2. The negative shift of the Fermi energy is related to the performance of the cell by increasing the open voltage of the cell and retarding the injection dynamics (decreasing the short circuit current). Additive molecules, however, have relatively weaker interaction with iodide and triiodide.

Graphical abstract: Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells

Supplementary files

Article information

Article type
Paper
Submitted
23 Jul 2010
Accepted
31 Aug 2010
First published
11 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 14609-14618

Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells

A. Md. Asaduzzaman and G. Schreckenbach, Phys. Chem. Chem. Phys., 2010, 12, 14609 DOI: 10.1039/C0CP01304H

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