The study of the effect of increasing adsorbed hydrogenʹs atomic percentage on electronic properties of boron-nitride nanotube

The binding energy of chemically adsorbed hydrogen atoms on boron nitride nanotube (3, 3) was studied within density functional theory (DFT). Results show that electronic properties of boron nitride nanotube are strongly affected by the adsorption of hydrogen atoms with different atomic percentages reducing the HOMO LUMO gap. The increment in the atomic percentage will directly reduce the gap creating states in the upper part of the gap. It is also shown that the hydrogen atom has the most steady state at 1.02 Å distance from nitrogen atom.