Non-fullerene acceptors in organic photovoltaics (OPVs) continue to improve upon the shortcomings of many fullerene-based solar cells. We explored the chemical space of over 51,000 non-fullerene acceptors featuring 106 common moieties from the organic electronics literature, including naphthalene diimides, benzathiadiazoles, and fused fluoroanthenediimides. We identify top candidates featuring optimal energy level offsets, based on a well-studied electron-donor: poly[N-9′-heptadecanyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)]. The Harvard Clean Energy Project infrastructure was employed through the IBM World Community Grid to carry out quantum mechanical calculations using density functional theory. Gaussian processes regression was utilized to correct the computed frontier molecular orbital energies. Additional time-dependent density functional theory calculations on a subset of the top candidates refined the narrow band-gap chromophores for OPVs. These results on electron-acceptor materials complement the electronic structure calculations of over one million electron-donor materials publicly available through our website.

由于许多基于富勒烯的太阳能电池的缺点，有机光伏电池（OPV）中的非富勒烯受体继续得到改善。我们从有机电子文献中探索了超过51,000个非富勒烯受体的化学空间，这些受体具有106个常见部分，包括萘二酰亚胺，苯并噻二唑和稠合的氟蒽二酰亚胺。我们根据经过充分研究的电子给体，确定具有最佳能级偏移的最佳候选者：聚[N-9'-十七碳烯基-2,7-咔唑-alt-5,5-（4'，7'-di- 2-噻吩基-2'，1'，3'-苯并噻二唑）]。哈佛清洁能源项目基础设施通过IBM World Community Grid被采用，以使用密度泛函理论进行量子力学计算。利用高斯过程回归来校正计算的前沿分子轨道能量。在部分最佳候选化合物上进行的其他与时间有关的密度泛函理论计算，可以改进OPV的窄带隙发色团。关于电子受体材料的这些结果补充了可通过我们的网站公开获得的超过一百万种电子受体材料的电子结构计算结果。