INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
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 - 19433
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.