THEORETICAL STUDY OF NEW CANDIDATE ORGANIC MATERIALS FOR PHOTOVOLTAIC APPLICATIONS

Abstract

Our work consists of a theoretical prediction, through DFT and TD-DFT methods, of the electronic and optical properties of six conjugated organic compounds used as electron donor materials in BHJ solar cells, of which PCBM is the acceptor material. This study is necessary to discuss the effect of substituents (donor units) on the different properties of these compounds, and to predict promising materials in organic solar cells using the AMPS-1D simulation software. The results obtained show that all the molecules have good geometric, electronic and optical properties, thus showing an increase in the power conversion efficiency of photovoltaic cells based on these materials, which reaches a value of 17% for the molecule P-Eth-TEdotT-A.