A Theoretical Design of a New Organic Dye Containing Coronene for Dye-Sensitized Solar Cells

Abstract

In search of novel high-performance materials for use in dye-sensitized solar cells (DSSCs), we used density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to study the geometry, electronic, and optical properties, for organic molecules. The enhancement of organic dye was done by the terminal addition with organic molecule in order to improve their electronic properties and optical absorption. The absorption is became higher than that of the original dye where the rising absorption from 1050 to 1350 approximately. Also, we found that the B3LYP functional with the 6-31G basis set gave highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels. The energy gap decreased after addition from 2.73 to 2.52 eV.