Document Type : Original Article


1 MEM, Faculty of Sciences, University Moulay Ismail, Meknes, Morocco

2 ESTM, Moulay Ismail University, Meknes, Morocco


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/B3LYP) level with the correlation-consistent basis set 6-31G. 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.

Graphical Abstract

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


Research Highlights

-           Theoretical analysis of geometries and electronic properties of the compounds based on biphenyl

-          Optical, electronic and absorption properties were determined

-          The effect of substituted groups on the structural and optoelectronic properties

-          The possibility to suggest these materials for organic solar cells application.


Main Subjects

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