Electronic properties of edge-terminated zigzag hexagonal boron nitride nanoribbons

Abstract

The electronic properties of edge-terminated zigzag hexagonal boron nitride nanoribbons (ZBNNRs) are studied with a tight-binding model which utilizes extended Hückel theory. The nanoribbons are terminated with F, Cl, O, S and P atoms, respectively. In all cases, the energy band structure and density of states are studied. Band properties and band gaps for each system are also reported. It is found that F and Cl atoms produce semiconducting properties when used as terminating atoms to the ZBNNRs and O, S and P atoms produce metallic properties when used as terminating atoms. The addition of the terminating atoms changes localized edge states and creates new ones, the effects of which can be seen across all available bonding orbitals.