Open AccessTheoretical Modification of Pheophytin Using Cu, Ni, and Zn Atoms as a Sensitizer for Dye Sentized Solar Cell (DSSC)
Author(s) -
Zidni Rahmatika,
Sudarlin
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1788/1/012006
Subject(s) - pheophytin , homo/lumo , dye sensitized solar cell , chemistry , photochemistry , molecule , organic chemistry , photosystem ii , electrode , biochemistry , photosynthesis , electrolyte
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 TiO 2 . 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.