Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

Abstract

Theoretical methods together with appropriate surface models are capable of treating very large oxide systems with an increasing predictive power, especially for the ground-state properties and chemical reactivity. In any case, the progress in CI (configuration interaction) methods specially designed to reproduce excitation energies, such as difference-dedicated configuration interaction (DDCI), together with the remarkable advances in DFT and TD-DFT methods, which are nowadays applicable to cluster or periodic surface models, has paved the way for the study of more realistic systems. The modeling of dye-sensitized solar cells (DSSCs) where the oxide surface, the adsorbed dye, and the effect of the solvent are all taken into account simultaneously to predict the absorption spectrum of the corresponding system constitute no doubt a landmark toward the theoretically assisted prediction and engineering of more efficient DSSCs.