[21p-P12-1~54] 17 Nanocarbon Technology(Poster)

[21p-P12-40] First-principles study of the stability and electronic properties of graphene/phosphorene van der Waals heterostructures

〇Fumihiro Imoto¹, Tsuguo Morisato¹, Jacob Gavartin² (1.Schrodinger K.K., 2.Schrodinger Inc.)

Keywords:graphene, phosphorene, heterostructure

We report a theoretical study of the stability and electronic properties of graphene/phosphorene bilayer by changing the angle between layers. The calculations were performed within the density-functional theory, and using the DFT-D3 method to describe the van der Waals interaction. Electronic structures were analyzed by the band unfolding method, where the bands were folded back to the graphene or phosphorene Brillouin zone.