Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach

TL;DR

This study uses first-principles calculations to analyze the structural and electronic properties of a stable hydrogenated BN sheet (BHNH), revealing new conformers and their stability and insulating nature.

Contribution

It introduces a new 'stirrup' conformer of BHNH and compares its stability with other conformers using density functional theory.

Findings

The stirrup conformer is the most stable among studied conformers.

All conformers are insulators with band gaps between 3.0 eV and 4.5 eV.

Hydrogen atoms stabilize on B and N sites in specific periodic arrangements.

Abstract

From first-principles density functional calculations, we study the structural and electronic properties of a stable hydrogenated BN sheet, having formula unit BHNH. In the optimized BHNH structure, the H atoms stabilize on the B and N sites, alternating themselves on both sides of the BN-plane in specific periodic manner, giving rise to different BHNH conformers, viz. chair, boat and stirrup. The chair and boat conformers resemble in structure to those of graphane (CH). We propose a new conformer, called 'stirrup' conformer, that turns out to be the most stable, albeit marginally with respect to the boat conformer. All these BHNH conformers are insulator, with band gap varying between ~ 3.0 eV to 4.5 eV.