Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells

• Published in: Journal of molecular modeling 2021-08, Vol.27 (8), p.226-226, Article 226
• Main Authors: Mehboob, Muhammad Yasir, Hussain, Riaz, Irshad, Zobia, Adnan, Muhammad
• Format: Article
• Language: English
• Subjects: Acceptor materials; Characterization and Evaluation of Materials; Charge materials; Charge transfer; Chemical synthesis; Chemistry; Chemistry and Materials Science; Circuits; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Coordination compounds; Density functional theory; Energy conversion efficiency; Energy gap; Energy value; Fullerenes; Heterojunctions; Molecular Medicine; Molecular orbitals; Open circuit voltage; Optoelectronics; Organic chemistry; Original Paper; Photovoltaic cells; Quantum chemistry; Solar cells; Theoretical and Computational Chemistry; Tuning
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-021-04843-9

Recently, end-capped acceptors tailoring approach has attracted many researchers because of unceasing higher power conversion efficiencies (PCEs) of resulted compounds. By keeping in view, the crucial role of NFAs in bulk-heterojunction OSCs, herein, we molecularly engineered five new non-fullerene acceptor materials ( Y6A1-Y6A5 ) by modifying a recently synthesized Y6 molecule ( R ), having 18% power conversion efficiency when combined with D18 donor polymer. The structural-elemental connection, physical-chemical, optoelectronic, and photovoltaic characteristics of novel deigned and reference material ( R ) are studied with advanced quantum-chemical modulations. Density functional theory and time dependent-density functional theory has been employed through various basis sets to investigate the designed molecules theoretically. Interestingly, all of the newly modeled materials displayed lower excitation energies with lower HOMO-LUMO energy-gaps in-contrast with R molecule. Moreover, a red-shifted absorption and lower reorganizational energies of electron and hole are also a novel feature of these designed materials. The lower binding energy values of modeled materials offers better charge separation and high photo-current density ( J sc ) as compared to R . Transition density analysis, open circuit voltage, and molecular electrostatic potential analysis suggested that end-capped acceptors alteration of R molecule is an efficient approach for tuning the optoelectronic properties of non-fullerene-based acceptor molecules ( Y6A1-Y6A5 ). In last, composite study of donor: acceptor ( D18:Y6A2) complex has also been carried-out to realize the charge transfer process at the donor-acceptor interface. After all investigations, we hope that our theoretical modeled materials are superior than Y6 molecule, therefore, we endorse these materials for the synthesis to prepare highly-efficient BHJ-OSCs devices. Graphical abstract