Terminal acceptor engineering for reduced energy dissipation and enhanced charge transport in benzodithiophene-core based donor molecules: a computational route to efficient organic solar cells

Abstract

) down to 0.42 eV for the optimized donors. Collectively, these results demonstrate that terminal group engineering in BDT-based donors effectively tailors energy level alignment, light harvesting, and charge transport, establishing a rational design pathway toward small molecule donor systems capable of achieving high photovoltaic efficiency in OSCs, particularly through the simultaneous reduction of electron reorganization energy and energy loss.