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Significance For producing electricity, polymer solar cells (PSCs) offer properties tunability, light weight, scalability, and earth-abundant materials. PSC active layers typically consist of donor polymer and fullerene acceptor blends having discrete conduits for photogenerated hole and electron conduction. The spherical fullerene shape, which enables close packing, orbital degeneracies, and low charge-transfer reorganization energies, is thought to be essential for efficient photocurrent generation and high power conversion efficiencies (PCEs). However, the recent advent of irregularly shaped indacenodithienothiophene (IDTT) acceptors yielding higher PCEs challenges the fullerene paradigm. In a combined experimental and theoretical study with two new isomeric IDTT derivatives, we shed light on the basis of this performance in terms of surprisingly close molecular packing, strong electronic coupling, and low reorganization energies.

Closely packed, low reorganization energy π-extended postfullerene acceptors for efficient polymer solar cells