Muhammad Kamran Shehzad

From molecular design to high performance: interpreting the combined effect of π-linkers and acceptor groups in benzotriazole-based non-fullerene acceptors

The combined effect of π-linkers and terminal groups presents a powerful yet underexplored strategy for boosting the performance of benzotriazole (BZ)-based non-fullerene acceptors (NFAs). In this computational study, we employ density functional theory (DFT) and time-dependent DFT (TD-DFT) to design and evaluate the p...