Band Gap Energy Calculation of Theaflavin and Cyanidin-3-Glucoside Molecules As Active Material In Dye Sensitized Solar Cells Using Density Functional Theory (DFT)
Gina Rizqillah1, Hasniah Aliah1 and Pina Pitriana2*

1Physics Department, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung, Jl. A. H. Nasution 105, Bandung, Indonesia.
2Physics Education Program Study, Faculty of Tarbiyah and Teacher Training, UIN Sunan Gunung Djati Bandung, Jl. A. H. Nasution 105, Bandung, Indonesia.

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 10.172,80 eV and 1,96 eV, while the total and bandgap energy of the C3G molecule is 8.442,26 eV and 1,73 eV. From these results, it is necessary to further investigate the opportunities of the two dyes as DSSC sensitizers.

Keywords: DSSC, electronics structure, DFT, theaflavin, cyanidin-3-glucoside

Topic: Physics