Molecular-modified dyes for Dye-sensitised solar cells (DSSCs): a computational chemistry investigation

Abstract Dye-sensitised solar cells (DSSCs) are of great potential for science development to solve the problem of energy crisis. The sensitizers (dyes) for DSSCs are explored and discussed in this project. Computational chemistry investigations based on Gaussian 09 are carried out to determine the computational data of dye molecules and to deduce their properties. Light absorptions, molecular orbitals, and energy levels of dyes are specifically explored and discussed. Molecular structures are modified diversely to achieve better features. The new dye molecule with better properties is successfully designed.