Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells

The development of novel photovoltaic materials for solar cell applications is a fascinating area of current research. Star-shaped materials with promising photovoltaic features have attracted scientists for boosting the progress of organic solar cells (OSCs). Herein, seven novel star-shaped molecules (DA1-DA7) are developed quantum chemically from the experimentally synthesized BTI(2 T-DCV-Hex)(3) molecule. The open-circuit voltage (V-oc), transition density matrix heat maps, density of state (DOS), overlap DOS, frontier molecular orbital, UV-visible, binding energy (E-b), hole (lambda(h)) and electron (lambda(e)) reorganizational energy, and highest occupied molecular orbital (HOMO)(donor)-lowest unoccupied molecular orbital (LUMO)(PC61BM) charge transfer analysis are performed to explore the optoelectronic properties. Newly developed molecules exhibit promising optoelectronic features with reduced energy gap (2.43-1.97 eV), transition energy (1.89-1.45 eV), lambda(e) (0.00149328-0.00101405 E-h), lambda(h) (0.0066471-0.0028843 E-h), broadened lambda(max) (655-856 nm), and high V-oc (2.07-1.65 V), as compared with reference BTI(2 T-DCV-Hex)(3) values 2.82 eV, 2.28 eV, 0.00176501 E-h, 0.0060877 E-h, and 544 nm, 1.65 V, respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidates when blended with PC61BM film. These eye-catching results recommend the novel star-shaped compounds for future development of high-performance OSCs.