A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

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 to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Phi(f)) and charge collection (eta(c)) efficiencies of these compounds as dyes were obtained and used to determine each dye's incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

Automated summary

A series of novel metal-free 1,2,4-triazole compounds were studied using DFT and TD-DFT calculations to evaluate their photovoltaic properties as potential metal-free organic dyes for use in DSSCs. Among the compounds tested, A2 exhibited the highest IPCE value, followed by A6 and A1. This technique is limited to the assessment of compounds for metal-free organic dyes only.