First-principles modeling hydrogenation of bilayered boron nitride

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

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 57301-057301.doi: 10.1088/1674-1056/25/5/057301

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles modeling hydrogenation of bilayered boron nitride

Jing Wang(王静), Peng Zhang(张鹏), Xiang-Mei Duan(段香梅)

Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China

收稿日期:2016-01-11 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11574167).

First-principles modeling hydrogenation of bilayered boron nitride

Jing Wang(王静), Peng Zhang(张鹏), Xiang-Mei Duan(段香梅)

Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China

Received:2016-01-11 Online:2016-05-05 Published:2016-05-05
Contact: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11574167).

摘要/Abstract

摘要：

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.

关键词: hydrogenated bilayer boron-nitride, photocatalyst, first-principles calculations

Abstract:

Key words: hydrogenated bilayer boron-nitride, photocatalyst, first-principles calculations

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

74.78.Fk (Multilayers, superlattices, heterostructures) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds)

王静, 张鹏, 段香梅. First-principles modeling hydrogenation of bilayered boron nitride[J]. 中国物理B, 2016, 25(5): 57301-057301.

Jing Wang(王静), Peng Zhang(张鹏), Xiang-Mei Duan(段香梅). First-principles modeling hydrogenation of bilayered boron nitride[J]. Chin. Phys. B, 2016, 25(5): 57301-057301.

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First-principles modeling hydrogenation of bilayered boron nitride

First-principles modeling hydrogenation of bilayered boron nitride

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