Computational study of compounds with application in dye sensitized solar cells

Dye sensitized solar cells (DSSC) are a new generation of solar cells. They have gained considerable attention in the last two decades, as potentially inexpensive alternative to conventional costly silicon solar cells. However, they are less efficient than the traditional solar cells. Therefore, over the past twenty years a considerable and increasing amount of research efforts have been devoted to design and synthesis new materials as a route to improve DSSC's efficiency. However, most of such efforts have been based on the costly and time-consuming synthesis procedures. This thesis has focused on the state-of-the-art computational methods to study, model and design new compounds for application in DSSC.