The effect of concentration of H 2 physisorption on the current–voltage characteristic of armchair BN nanotubes in CNT–BNNT–CNT set

Abstract

In this research, we have studied physisorption of hydrogen molecules on armchair boron nitride (BN) nanotube (3,3) using density functional methods and its effect on the current–voltage (I–V) characteristic of the nanotube as a function of concentration using Green’s function techniques. The adsorption geometries and energies, charge transfer and electron transport are calculated. It is found that H2 physisorption can suppress the I–V characteristic of the BN nanotube, but it has no effect on the band gap of the nanotube. As the H2 concentration increases, under the same applied bias voltage, the current through the BN nanotube first increases and then begins to decline. The current–voltage characteristic indicates that H2 molecules can be detected by a BN-based sensor.