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

Key Points

• This research aims to optimize donor molecules in organic solar cells to reduce energy loss and enhance charge transport.
• Computational modeling of benzodithiophene-core based donor molecules.
• Optimization of molecular structures for better electronic properties.
• Red shifted absorption enhances light capture.
• Stronger delocalization leads to better carrier mobility.
• Lower exciton binding energy and improved π–π stacking increase efficiency.