Computational Study on the Search for Non-Fullerene Acceptors, Examination of Interface Geometry, and Investigation of Electron Transfer

Extensive exploration of new non-fullerene acceptor materials in organic photovoltaics has led to enhancements in their power conversion efficiency. However, a comprehensive search for new non-fullerene acceptors with a detailed investigation of non-fullerene organic photovoltaic interface geometries has not been performed. In this study, we theoretically searched for new non-fullerene acceptors, modeled the interface of a non-fullerene acceptor and polymer, and estimated electron transfer rates for charge transfer and charge recombination processes via the Marcus formula. By examining more than 1850 candidate materials, promising acceptors were found. The theoretical investigation of the interface geometry revealed that steric hindrance restricts the possible interface geometries. Examination of the electron transfer rates suggested that the charge transfer process is more dominant than the charge recombination one, which is advantageous for high power conversion efficiency.