Molecular dynamics and electronic structure study of the TiO_2-electrolyte interface in dye sensitized solar cells

R. DA SILVA, L. REGO, J. FREIRE, J. RODRIGUEZ, D. LARIA, V. S. BATISTA

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington DC; Año: 2010 vol. 114 p. 19433 - 19442

1932-7447

The structural, kinetic and electronic properties of the electrolyte-TiO_2 interface, as it occurs in        dye sensitized solar cells (DSSC), is investigated by molecular dynamics simulations and electronic        structure calculations. The investigation takes into account the necessary microscopic details as        well as the underlying dynamics of the inteface. Despite the importance of the electrolyte solution        for the efficient functioning of DSSC, the molecular mechanisms that play a relevant role at the        interface have so far not been properly described. In addition, this work aims to elucidate the        mechanisms responsible for the back-reaction effect, that is, the recombination of photoelectrons in        the TiO_2 nanoparticle with the oxidized redox species in the electrolyte solution.