Electronic Properties and Molar Excitation Coefficient for Organic Solar Cells Materials by using TD-DFT Method

摘要

This paper evaluated the oscillator strength and the band gap for specific organic photovoltaic cells (OPV) materials by using Time-Dependent Density Functional Theory (TD-DFT). The oscillator strength values are used to find absorption spectrum of those materials in term of the molar excitation coefficient, dielectric constant and the refractive indices for those materials. The band gap value is used to find the donor-acceptor materials combination that can give the highest open circuit voltage. The donor materials covered in this paper are P3HT, Octithiophene, Sexithiophene, Quaterthiophene, and Pentacene. Also, the study covers the following acceptor materials: C60, C70, PCBM, and Bis- PCBM.