Prediction of Single-Wall Boron Nanotube Structures and the Effects of Hydrogenation

Abstract

The unique electronic properties of boron nanotubes (BNTs) and hydrogenated BNTs (H-BNTs) lead to its potential applications in electrochemical and hydrogen storage. In the present work, the stability and electronic properties of single-wall BNTs and, particularly, the effects of hydrogenation on the structural and electronic features are investigated on the basis of the first-principles electronic calculations. It is interesting to find that hydrogenation can stabilize (m,0) BNTs with m being 7–13. In addition, H-BNTs can be either metallic or semiconducting depending on the diameter. In particular, electronic properties of (m,0) H-BNTs can also be engineered by exerting strain along the axial direction, as verified in the case of strained H-BNTs where a semiconductor–metal crossover was predicted at 3% tensile strain. Our results would drive more interesting studies on BNTs with different chiralities and chemical functionalizations.