Single-Walled boron nitride nanotubes interaction with nickel, titanium, palladium, and gold metal atoms- A first-principles study

Abstract

Ab initio calculations based on density functional theory was carried out to study the electronic properties of (3,3), (4,2), (5,2) and (6,0) boron nitride nanotubes when interacting with nickel, titanium, palladium and gold metal atoms. These interactions occurred via adsorption, intercalation, nitrogen substitutional doping and boron substitutional doping. The wide band gaps intrinsic to the pristine boron nitride nanotubes were successfully tuned upon interaction with the metal atoms irrespective of the type of interactions. However, for most of the interactions that occurred via intercalation and nitrogen substitutional doping, the boron nitride nanotube was found to possess semi-metallic properties. More states were added in the density of states upon interaction in which the d orbital of the transition metal atoms was found to be the major contributor to the increase in density of states.