▎ 摘　　要

Here we present a comprehensive investigation of various novel composite structures based on graphene (G) and molybdenum disulphide (MoS2) monolayers decorated by C-60 fullerenes, which can be successfully applied in photovoltaics as a solar cell unit. Theoretical studies of the atomic structure, stability and electronic properties of the proposed G/C-60, MoS2/C-60 and G/MoS2/C-60/G nanostructures were carried out. We show that making the G/MoS2/C-60/G heterostructure from the 2D films considered here will lead to the appearance of particular properties suitable for application in photovoltaics due to the broad energetic region of high electronic density of states.