First-principles modeling hydrogenation of bilayered boron nitride

doi:10.1088/1674-1056/25/5/057301

Abstract

We have investigated the structural and electronic characteristics of hydrogenated boron-nitride bilayer (H-BNBN-H) using first-principles calculations. The results show that hydrogenation can significantly reduce the energy gap of the BN-BN into the visible-light region. Interestingly, the electric field induced by the interface dipoles helps to promote the formation of well-separated electron-hole pairs, as demonstrated by the charge distribution of the VBM and CBM. Moreover, the applied bias voltage on the vertical direction of the bilayer could modulate the band gap, resulting in transition from semiconductor to metal. We conclude that H-BNBN-H could improve the solar energy conversion efficiency, which may provide a new way for tuning the electronic devices to meet different environments and demands.

Keywords: hydrogenated bilayer boron-nitride photocatalyst first-principles calculations

Received: 11 January 2016
Accepted manuscript online:

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	74.78.Fk	(Multilayers, superlattices, heterostructures)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Nr	(Semiconductor compounds)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11574167).

Corresponding Authors: Xiang-Mei Duan
E-mail: duanxiangmei@nbu.edu.cn

Cite this article:

Jing Wang(王静), Peng Zhang(张鹏), Xiang-Mei Duan(段香梅) First-principles modeling hydrogenation of bilayered boron nitride 2016 Chin. Phys. B 25 057301

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First-principles modeling hydrogenation of bilayered boron nitride

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