Theoretical Studies of Titanium Dioxide for Dye- Sensitized Solar Cell and Photocatalytic Reaction

This chapter aims to provide researchers in the field of photovoltaics with the valuable information and knowledge needed to understand the physics andmodeling of titanium dioxide for dye-sensitized solar cell and photocatalytic reaction. The electronic band structure of titanium dioxide, the treatment of the excited state of titanium dioxide, the molecular dynamics and ultrafast quantum dynamics simulations, and several promising photocatalytic schemes and important considerations for theoretical study are addressed and reviewed. The advanced computational strategies and methods and optimized models to achieve exact simulation are described and discussed, including first principle calculations, nonadiabatic molecular and quantum dynamics, wave function propagation methods, and surface construction of titanium dioxide. These advanced theoretical investigations have become highly active areas of photovoltaics research and powerful tools for the supplement and prediction of related experimental efforts.