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

•We consider two boron nitride nanotubes consisting of 36 and 24 atoms.•We calculate binding energy, density of states and electron transmission of BNNT in the presence of hydrogen atom.•Hydrogen atom plays the role of an electronic bridge.•Energy gap of the BNNT decreases in the presence of hydrogen atom.

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.

Graphical abstractThe binding energy of chemically adsorbed hydrogen atoms on boron nitride nanotube (3, 3) was studied within density functional theory (DFT). Result shows that the hydrogen atom has the most steady state at 1.02 Å distance from nitrogen atom.Figure optionsDownload full-size imageDownload as PowerPoint slide