Influence of the Hydrogen Adsorption to the Optical Properties of Boron Nitride Nanotubes

Abstract

In this research we have studied physisorption of hydrogen molecules on armchair (3, 3) boron-nitride nanotube using density functional methods. Optical properties of the boron-nitride nanotube, with and without adsorbed H2 molecules, were investigated under parallel and perpendicular polarized electric fields. The results indicate that the nanotube optical gap slightly changes due to H2 physisorption and increasing H2 physisorption suppresses the boron-nitride nanotube optical spectrum. Also, the nanotube gets more transparent as the H2 concentration increases, in other words boron-nitride nanotube dielectric function decreases. Anisotropic dielectric function is another result which is determined by random phase approximation method.