Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

Theoretical investigation on the effect of Mn/F com position on open circuit voltage of Cu 2 O-ZnO heterojunction solar cell

Author(s): Saravanakannan V. and Radhakrishnan T

The electronic properties and structural stability of Copper Aluminum Oxide and Zinc Oxide, anionic su bstituted zinc oxide and cationic substituted zincoxide were studied in the form of two dimensionalstructure us ing Gaussian 09 program package with a B3LYP/LANL2DZ basis set. The HOMO-LUMO, chemical hardness of different structures are calculated and reported. The effects of pure ZnO, Mn substituted ZnO and F substituted ZnO on Cu 2 O investigated along with HOMO-LUMO gap. The HOMO- LUMO band alignment between Cu 2 O and ZnO, ZnO:Mn and ZnO:F was demonstrated and to understand how V OC increases with anionic and cationic substitution of ZnO on Cu 2 O. The result shows that the ZnO:F conduction band moves closer to the vacuum level, which exhibit that the decreases of the conduction band offset be tween ZnO:F and Cu2O and hence an enhancement of th eoretical V OC . The cationic substitution of ZnO was observed th at the escalation of the open circuit voltage (V OC ).With the improved V OC relatively high solar power conversion efficiency


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