▎ 摘　　要

By using a state-of-the-art theoretical method, we have investigated the electronic structure of a new class of nanocomposites, namely, porous graphene (PG)-fullerene (PG-fullerene) composite. We have utilized the porosity of PG to encapsulate the fullerene molecule into it and have investigated the efficacy of the PG-fullerene composite in solar cell and optoelectronic applications. Our study reveals that smaller sized composites show type-II band alignment, suggesting efficient charge separation upon photoexcitation. Hence, these composites may be utilized for designing solar cells. However, larger composites show type-I band alignment, thereby limiting their applications in solar cell. We further propose graphene antidot fullerene-composites with same pore structure as that of PG, which show type-II band alignment even for larger antidots. Qualitative analysis reveals that the electron injection rate as well as charge separation capability of antidot composites is larger than that of the PG composites. Hence, we can suggest that antidot composites are a better candidate for photovoltaic applications. We have also calculated the optical properties of PG-C-60 composite systems and explore its applicability in designing optoelectronic devices.