Photovoltaic characteristics of organic heterocyclic 2,9-dimethyl quinacridone in different solvents using DFT approach

Abstract

In this work, efforts had been made to develop the photovoltaic utility of 2,9-dimethyl quinacridone (2,9-DMQA) using density functional theory (DFT). Initially, the structural analysis was done using the molecule's ground state geometry to study the molecule's structural characteristics. In particular, the global reactivity descriptors, density of states (DOS) analysis, molecular electrostatic potential (MEP), contour plot, and, ionization potential surface, dipole moment, Mulliken, and natural charge distribution, were computed and analyzed to identify the nucleophilic and electrophilic sites of the molecule. Considering N – H the donor and C = O the acceptor group, the intramolecular charge transfer (ICT) was established. Hirshfeld surfaces and fingerprint plots were also determined to explore intermolecular interactions. The electronic transitions were analyzed using the simulated absorption and emission spectra. To better understand the role of solvents in inducing the photovoltaic property, the light-harvesting efficiency of the molecules was computed in the considered solvents. The title molecule provided light harvesting efficiency in order of chloroform > ethanol > cyclohexane. Other photovoltaic properties were also computed to predict the power conversion efficiency of the molecule. Consequently, the title molecule offers a strong charge conduction ability and effective electron transport from the donor to the acceptor. The obtained results were favorable enough to test experimentally 2,9-DMQA which could be used as a photosensitizer in dye-synthesized solar cells and could enhance the performance of organic photovoltaic cells.