Band gap energy calculation of theaflavin and Cyanidin-3-Glucoside molecules as active material in Dye Sensitized Solar Cells using Density Functional Theory (DFT)

Abstract

Dye-Sensitized Solar Cell (DSSC) is one of photovoltaic (PV) cell which converts solar energy into electrical energy, by using dye as its active material. In this study, total energy and bandgap energy of natural dyes such as theaflavin and cyanidin-3-glucoside (C3G) molecules were calculated using density functional theory (DFT) method via quantum espresso software. Optimization of some calculation parameters such as cutoff energy, pseudopotential and k-point have been done to ensure minimum total energy of dyes molecule. Based on the result, the total and bandgap energy of theaflavin is 10172.80 eV and 1.96 eV, while the total and bandgap energy of the C3G molecule is 8442.26 eV and 1.73 eV. From these results, further investigation is necessary to the opportunities of the two dyes as DSSC sensitizers.