Molecular design of D-π-A-π-D conjugated molecules based on carbazole for application in solar cells

Abstract

In order to obtain molecules with D-π-A-π-D (donor-π-acceptor-π-donor) architecture, having a high performances photovoltaic effect for the recommended for chemical synthesis for use in the field of organic solar cells. We took the M1 (Kadam et al., 2020) as a reference symbolized in this work by R; the acceptor unit A is replaced by other acceptors, the aim was to explore the efficient organic molecule by investigating the electronic, photovoltaic and optical properties. All calculations were done on Gaussian 09 software, the optimization of the structures of studied molecules, the calculation of HOMO - LUMO energies and the energy gap was carried out by density functional theory (DFT) at B3LYP/6-31G (d) functional. The vertical electronic excitation was determined using time dependent DFT (TD-DFT) at selected hybrid CAM-B3LYP functional. The aim was to find molecules wavelengths, the results established and the properties obtained show the importance of these molecules in the photovoltaic field.