A Theoretical Investigation of Decorated Novel Triazoles as DSSCs in PV Devices

Abstract

Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for Photovoltaic properties using density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations for the use of dye sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). Furthermore, these parameters were also employed to assess the dye’s potential for photovoltaic technology. However, this technique is more suitable to predict the suitability of the dye for photovoltaic applications, and cannot measure the efficiency of DSSCs