in which the external quantum efficiency EQE is set to 0.65, and Φ ph represents the incident solar photon flux density as a function of energy E. In addition, FF in eq is set to 0.65. Furthermore, in fullerene-based OSCs, energy offsets exceeding 0.3 eV between the HOMO levels of the polymer donor and fullerene (∆E HOM O ); as well as between the LUMO levels of the polymer donor and fullerene (∆E LU M O ), are essntial to provide the necessary driving force for efficient exciton dissociation. The Scharber's model has been extensively applied in high-throughput screening and the design of OSC device , such as the Harvard Clean Energy Porject database introduced by Hachmann et al. Here we employ the widely used polymer P3HT as an example of donor material. We utilized an oligomer comprising 8 thiophene rings to depict the polymer, while also substituting all alkyl side chains with hydrogen atoms as shown in Figure Dipole moment stands as another critical property for OSC materials, which affects intermolecular interactions and the morphology of the organic material film. Previous studies have highlighted the effectiveness of stratergically selecting and designing materials with appropriate dipole moments to enhance charge separation, promote efficient exciton dissociation, optimize energy level alignment at interfaces, and consequently improve the overall efficiency and stability of OSCs. The dipole moment distribution of fullerenes from C 20 to C 60 also shows weak dependence on the size of the fullerene cage (Figure ). The majority of fullerenes display a permanent dipole moment that is non-negligible. For example, among 5770 fullerene structures, only around 200 exhibit a zero dipole moment as shown in Figure ). Notably, fullerene C 60 -#1646 exhibits the largest dipole moment of 3.98 D among all the fullerenes (see Table ).