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

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

2010-06-15

arxiv.org/abs/1006.2877v1

Phys. Status Solidi RRL 4, No. 12, 368-370 (2010)

Physics

Condensed Matter

Materials Science

13 pages, 3 figures

Scientific paper

10.1002/pssr.201004358

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.

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