ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory

Abstract

Electron energy-loss near-edge fine structures (ELNES) were calculated for graphene, doped graphene, a hexagonal BN monolayer, and a hexagonal BC₂N layer using an ab initio pseudopotential plane wave method including the core-hole effect. Spectral features that can be used to distinguish different chemical environments are identified. The spectral features are closely related to the atomic species and arrangement. The connection between chemical environments and fine structures is discussed.