An approximate procedure for profiling dye molecules with potentials as sensitizers in solar cell application: A DFT/TD-DFT approach

Highlights: • Dye sensitized solar cells. • Photo-induced electron transfer. • Incident photon conversion efficiency. • Time-dependent self-consistent-field density functional theory (TD-SCF DFT) method. -- Abstract: A DFT/TD-DFT method was employed to study the photovoltaic properties of some metal-free and metal-containing organic compounds (A–G) for dye sensitized solar cells (DSSCs) application. Fluorescence emission (${\varphi }_f$) and charge collection (${\eta }_c$) efficiencies were obtained by deductive logic, and were used to determine the dyes' incident photon conversion efficiency (IPCE). These parameters were used to evaluate the dye's suitability for photovoltaic technology. The new approach could be a simple method of predicting dyes' photovoltaic activities while avoiding the laborious experimental trial and error procedures, although it cannot be used to predict the actual efficiency of a DSSC.