Performance analysis of $$\hbox {TiO}_{2}$$ TiO 2 -flavylium compound-based dye-sensitized solar cell (DSSC): a DFT–TDDFT approach

Abstract

The computational study of flavylium compound consists of anthocyanin pigments: callistephin, Chrysanthemin, oenin and mytrillin, and anthocyanidin pigments: peonidin and petunidin dyes are used to identify the potential photosensitizer for dye-sensitized solar cell (DSSC). Density functional theory is adopted to study methoxyl and hydroxyl groups in six pigments. The computed results of six dyes show good oscillator strength (f), light harvesting efficiency, electron injection $$(\Delta G^\mathrm{{inject}})$$ and electron regeneration $$({\Delta } G^\mathrm{{regen}})$$ . The short-circuit current density $$({J}_{\mathrm{sc}})$$ , total reorganization energy $$({\uplambda }_{\mathrm{total}})$$ and open-circuit voltage $$({V}_{\mathrm{oc}})$$ were also discussed. Intermolecular charge transfer of six dyes was examined using frontier molecular orbital. However, Peonidin/Titanium dioxide system has shown a significant response in density of states. Hence, this study confirms peonidin dye can be used as a photosensitizer for DSSC applications.