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The chemical stability of nonfullerene acceptor (NFA) is the Achilles' heelof the research on state-of-the-art organic solar cells (OSC). The fragility ofthe NFA is essentially due to the weak bond that links the central donor coreof the molecules with their acceptor moieties at the edges. Here we proposedthe replacement of thiophene at the outer-core position of traditional NFAs fortellurophene, a hitherto unexplored modification. Since tellurium is adistinctive element among chalcogens, the basic features of Te compounds cannotbe deduced straightforwardly from the properties of their lighter analogues, Sand Se. The modeled Te-based NFAs presented interesting features like strongerintra- and intermolecular interactions induced by a distinctive secondary bondeffect between the end acceptor moiety and the outer chalcogen atom. Thisdesign strategy resulted in stiffer molecules with red-shifted absorptionspectra and less susceptible to degradation verified through stress tests andvibrational spectra analysis. Besides that, a weakened exciton binding energyhas been found, opening the possibility of blends with a lower driving force.Our results shed light on several aspects of selenation and telluration oftraditional NFAs, providing valuable insights into the possible consequencesfor OSCs applications.

acs applied energy materials

Enhancing Chemical Stability and Photovoltaic Properties of Highly  Efficient Nonfullerene Acceptors by Chalcogen Substitution: Insights from  Quantum Chemical Calculations