Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials

• Published in: Journal of molecular modeling 2023-08, Vol.29 (8), p.237-237, Article 237
• Main Authors: Doust Mohammadi, Mohsen, Abbas, Faheem, Arshad, Muhammad, Shafiq, Faiza, Louis, Hitler, Unimuke, Tomsmith O., Rasaki, Michael E.
• Format: Article
• Language: English
• Subjects: Absorption spectra; Characterization and Evaluation of Materials; Charge density; Charge transport; Chemistry; Chemistry and Materials Science; Chloroform; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Electron density; Energy conversion efficiency; Energy gap; Excitation spectra; Excitons; Fullerenes; Irradiance; Malononitrile; Molecular Medicine; Molecular properties; Open circuit voltage; Optoelectronics; Original Paper; Parameters; Performance enhancement; Photovoltaic cells; Quantum chemistry; Solar cells; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05652-y

Context The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor–donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives. Methods To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and ɷB97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage ( V OC ) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features.