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

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.

► ELNES of graphene, doped graphene, h-BN, and three kinds of BC2N monolayer are simulated.
► Analysis of spectral feature variations due to element substitution.
► Fine structures are identified for characterisation purpose.