Theoretical Modification of Pheophytin Using Cu, Ni, and Zn Atoms as a Sensitizer for Dye Sentized Solar Cell (DSSC)

Abstract

Abstract Theoretical studies of pheophytin compound modified with Cu, Ni, and Zn atoms as a sensitizer for dye solar cell compound (DSSC) have been carried out based on HOMO-LUMO energy parameters, LUMO electron localization, spectra, light absorption efficiency, coupling constant, and sensitizer bond length with TiO2. This study aims to determine the parameters of bond length, spectra, molecular density, HOMO-LUMO energy, LHE, and ΔG injection of pheophytin α and β complexes using the central atoms of Cu, Ni, and Zn; and formulating the effect of adding central atoms of Cu, Ni and Zn on the characteristics α and β pheophytin photoelectric and determine the best modification capable of producing the best characteristics for pheophytin as a dye compound on the DSSC based on parameters of bond length, spectra, molecular density, energy HOMO-LUMO, LHE, and ΔG injection. The theoretical modification that used is DFT/B3LYP, the accuracy of the method used amounted to 89.27% and 96.09%. Based on the above parameters the best modification sensitizer for DSSC is Zn Pheophytin β> Zn Pheophytin α> Pheophytin β> Pheophytin α> Cu Pheophytin β> Ni Pheophytin α> Ni Pheophytin β> Cu Pheophytin α.