Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach

• DOI: 10.1002/er.8049
• Publication Date: 2022-05-19T04:56:19Z
• Authors: Sabir Ali Siddique; Sadia Altaf; Ejaz Ahmed; Sabiha Naveed; Muhammad Bilal Ah...; Riaz Hussain; Xin Liu; Abdul Rauf; Muhammad Arshad
• Keywords: HOMO/LUMO; Acceptor; Furan; Open-circuit voltage

To address the growing demand for competent photovoltaic materials, electronic structure, and optoelectronic properties of eight molecules X1 (thieno[3,2-b]thiophene), X2 (5,5′-bithiazole), X3 (2,2′-bithiophene), X4 (furan), X5 (1H-pyrrole), X6 (furo[3,2-b]furan), X7 (5-(1H-imidazol-5-yl)oxazole), X8 (3H,3′H-4,4′-biimidazole) designed via π-spacer modification were investigated by extensive density functional theory (DFT) based calculations. The calculated HOMO-LUMO energy (Eg) values these are less than alkoxy-substituted benzothiadiazole a rhodamine end group reference (R, Eg = 2.55 eV), whereas shows lowest (Eg 2.17 eV) suggesting greater charge transfer rate upon blending with donor polymer PTB7-Th. open-circuit voltages 2.30, 2.52, 2.23, 2.37, 2.19, 2.53, 2.18 V X1-X8, respectively, where X3, X6, shown lower R (2.30 V). Similarly, 0.13 eV difference reorganization value compared to R, demonstrates higher due its hole mobility. findings suggest potentially superior performance organic solar cells (OSCs) fabricated (X1-X8).