Donor Substituted Triphenylamine Based Sensitizers for Dye Sensitized Solar Cells (DSSC) Application - DFT and TD-DFT Approach

Six donor substituted triphenylamine based novel metal free organic sensitizers with different p-bridge configuration are designed for DSSC application. Carbazole and diphenylamine donor groups are substituted in triphenylamine donor. Density functional theory (DFT) is used to analyse the ground state geometry and HOMO-LUMO energy studies of newly designed dyes. Time dependent density functional theory (TD-DFT) is applied to analyse the electronic absorption characteristics of the dyes. The free energy change of electron injection and dye regeneration are also calculated based on the DFT and TD-DFT results. The theoretical results show that the carbazole donor incorporation gives better results. The calculated quantum mechanical results of the donor substituted triphenylamine based sensitizer show that the CB-TPA-3 sensitizer is more efficient compared to other sensitizers for DSSC application.