Abstract
Non-fullerene acceptors exhibit durable absorption capacity, and exceptional power conversion efficiency that make them appealing photovoltaic material for use as hole transport materials in perovskite solar cells (PSCs). To interpret the benzothiadiazole as the central-core unit, five novel acceptors (U1-U5) have been successfully fabricated by end-capped engineering. Their electrical and optical performance have been investigated theoretically. Utilizing density functional theory (DFT) and time-dependent DFT computations, we have examined the photo-physical and optoelectronic characteristics. U4 exhibits 3.80 eV optical band gap with an absorption (λmax) of 670.58 nm. Lowest excitation energy (1.85 eV), greater LHE (0.98) and improved PCE (18.31 eV) validate the U4 designed molecule as a brilliant photovoltaic material for PSCs. Outstanding charge transfer at the donor–acceptor junction has also been revealed by thorough analysis of U4/PTB7-Th. Therefore, substitution of alternate functional groups in terminal moieties is efficient for effective PSCs that can be used as photon harvesting materials.
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