ABSTRACT
180Computational chemistry methods are fast becoming an inevitable tool in design of new drugs and materials. Their applications to the in silico design of new photoactive materials have been very attractive although rational design of such materials is still under development. This chapter discusses the use of state-of-the-art computational methods to rationally design, to study and to model photoactive compounds for applications in solar cells. As a result, the main focus is a low-cost photovoltaic device known as dye sensitized solar cells (DSSCs).
The unique architecture of DSSC provides numerous possibilities to alter its components, one of which is to design and synthesize more efficient dye photosensitizers for DSSCs. In this Chapter, we discuss how computers can help in the development of photoactive molecules based on rational in solar cells. The well-established TA-St-CA organic dye has been employed as the reference structure for new compounds.
