First-principles modeling hydrogenation of bilayered boron nitride

资源类型: 资源大小: 文档分类:工业技术 上传者:刘沙沙

文档信息

【作者】 王静  张鹏  段香梅 

【出版日期】2016-05-15

【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.

【刊名】Chinese Physics B

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