Effects of Partial Hydrogenation on the Structure and Electronic Properties of BNNTs

TL;DR

This study uses density functional theory to explore how partial hydrogenation alters the structure and electronic properties of boron nitride nanotubes, revealing potential for tuning their electronic behavior.

Contribution

It demonstrates how hydrogen adsorption can deform BNNTs and modulate their bandgap, offering a new method for electronic property control.

Findings

Hydrogenation causes structural deformation depending on adsorption sites.

Bandgap can be reduced and change from indirect to direct due to hydrogen adsorption.

Electronic properties of BNNTs can be tuned via partial hydrogenation.

Abstract

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform depending on the exact locations of the hydrogen atoms adsorption. Furthermore, depending on the tube identity, diameter, and adsorbate density it is found that the bandgap can be gradually reduced as a function of the relative position of the hydrogen atoms and in some cases change its character from indirect to direct and vice versa upon hydrogen adsorption. Our findings indicate that partial hydrogenation may prove as a valuable and experimentally achievable route for controlling the electronic properties of boron nitride nanotubes.