New Organic Compounds Based on Biphenyl for Photovoltaic Devices: DFT Theoretical Investigation

Because of the specific characteristics of the π -conjugated molecules, they have become the most promising materials for the solar cell devices. To better grasp and anticipate of the π -conjugated compound, we have realized the study by using the DFT and ZINDO quantum chemical calculations. The purpose of the study of these compounds is to determine the geometries, electronic and optic properties by using the density functional theory (DFT/B۳LYP) level with the correlation-consistent basis set ۶-۳۱G. On the other side, various physical parameters (HOMO, LUMO, Egap, Voc, λabs) were determined from the fully optimized structures. All This fundamental information will lead to propose new promising materials for organic solar cells.

کلیدواژه ها:

π-conjugated molecules ، organic solar cells ، density function theory (DFT) ، low band-gap ، Electronic properties