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In this paper, the interfacial electronic structures of the monolayer, bilayer, and magic-angle graphene/LiNbO 3  heterostructures are calculated. The density, energy band, differential charge density, effective mass are calculated and analyzed for the model of structure. The results show that the interface material can adjust the state density, band width, electron concentration and effective mass of the electrons around the Fermi energy level. Therefore, we predict that this structure is feasible in principle for experimental preparation, and can improve the transfer efficiency of carrier, which can provide a high-speed carrier basis for the solar cells.

Research on the electronic structure of the interface between the LiNbO 3 and the magic angle graphene electrode: first principle calculation