All the data used in this study were obtained from the Harvard Clean Energy Project (CEP) {https://pubs.acs.org/doi/pdf/10.1021/jz200866s}. This project had established a database (CEPDB) that consists of2.3 million candidate molecules for OPV application. These molecules were combinatorially generated from 26 basic building blocks, while their PCE were derived from density functional theory (DFT) and the Scharber model. Notably, the Scharber model employed standard phenyl-C61-butyric acid methyl ester (PCBM) as acceptor during analysis.
