Abstract
Scientific progress in searching for new π-conjugated electron-accepting materials has been greatly limited to the commonly used fullerene-based structures. In this work, a fundamental link is established between frustrated electron–phonon coupling and broken charge conjugation symmetry for π-conjugated systems. This effectively leads to a practical materials design route of using naturally abundant five-membered and six-membered conjugated rings to systematically construct a library of electron-accepting materials beyond fullerenes. Coupled to the recently developed π-conjugated copolymer electron donors of targeted optical bandgaps, a comprehensive list of electron donor and acceptor combinations with the optimal power conversion efficiencies is proposed for the photovoltaic solar cell applications.
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