Origins of Dirac cone formation in AB₃ and A₃B (A, B = C, Si, and Ge) binary monolayers.

ABSTRACT: Compared to the pure two-dimensional (2D) graphene and silicene, the binary 2D system silagraphenes, consisting of both C and Si atoms, possess more diverse electronic structures depending on their various chemical stoichiometry and arrangement pattern of binary components. By performing calculations with both density functional theory and a Tight-binding model, we elucidated the formation of Dirac cone (DC) band structures in SiC₃ and Si₃C as well as their analogous binary monolayers including SiGe₃, Si₃Ge, GeC₃, and Ge₃C. A "ring coupling" mechanism, referring to the couplings among the six ring atoms, was proposed to explain the origin of DCs in AB₃ and A₃B binary systems, based on which we discussed

SUBMITTER: Qin X 

PROVIDER: S-EPMC5585377 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature