First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet

doi:10.1088/1674-1056/abddac

中国物理B ›› 2021, Vol. 30 ›› Issue (5): 57101-057101.doi: 10.1088/1674-1056/abddac

First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet

Bo Chen(陈波)^†, Xiang-Qian Li(李向前), Lin Xue(薛林), Yan Han(韩燕), Zhi Yang(杨致), and Long-Long Zhang(张龙龙)

College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

收稿日期:2020-12-17 修回日期:2021-01-14 接受日期:2021-01-20 出版日期:2021-05-14 发布日期:2021-05-14
通讯作者: Bo Chen E-mail:chenbo@tyut.edu.cn
基金资助:
Project supported by the Special Foundation for Theoretical Physics Research Program of China (Grant No. 11847065) and the Natural Science Foundation of Shanxi Province, China (Grant No. 201901D211115).

First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet

Bo Chen(陈波)^†, Xiang-Qian Li(李向前), Lin Xue(薛林), Yan Han(韩燕), Zhi Yang(杨致), and Long-Long Zhang(张龙龙)

College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

Received:2020-12-17 Revised:2021-01-14 Accepted:2021-01-20 Online:2021-05-14 Published:2021-05-14
Contact: Bo Chen E-mail:chenbo@tyut.edu.cn
Supported by:
Project supported by the Special Foundation for Theoretical Physics Research Program of China (Grant No. 11847065) and the Natural Science Foundation of Shanxi Province, China (Grant No. 201901D211115).

1. 2021-057101-SI.pdf(507KB)

摘要/Abstract

摘要： Based on ab initio density functional theory calculations, we demonstrate that two carbon-doped boron nitride analog of α-graphyne structures, B₃C₂N₃ and BC₆N monolayers, are two-dimensional direct wide band gap semiconductors, and there are two inequivalent valleys in the vicinities of the vertices of their hexagonal Brillouin zones. Besides, B₃C₂N₃ and BC₆N monolayers exhibit relatively high carrier mobilities, and their direct band gap feature is robust against the biaxial strain. More importantly, the energetically most favorable B₃C₂N₃ and BC₆N bilayers also have direct wide band gaps, and valley polarization could be achieved by optical helicity. Finally, we show that BC₆N monolayer might have high efficiency in photo-splitting reactions of water, and a vertical van der Waals heterostructure with a type-Ⅱ energy band alignment could be designed using B₃C₂N₃ and BC₆N monolayers. All the above-mentioned characteristics make B₃C₂N₃ and BC₆N monolayers, bilayers, and their heterostructures recommendable candidates for applications in valleytronic devices, metal-free photocatalysts, and photovoltaic cells.

关键词: first-principles calculations, α-graphyne like structures, valleytronic materials, wide band gap semiconductors

Abstract: Based on ab initio density functional theory calculations, we demonstrate that two carbon-doped boron nitride analog of α-graphyne structures, B₃C₂N₃ and BC₆N monolayers, are two-dimensional direct wide band gap semiconductors, and there are two inequivalent valleys in the vicinities of the vertices of their hexagonal Brillouin zones. Besides, B₃C₂N₃ and BC₆N monolayers exhibit relatively high carrier mobilities, and their direct band gap feature is robust against the biaxial strain. More importantly, the energetically most favorable B₃C₂N₃ and BC₆N bilayers also have direct wide band gaps, and valley polarization could be achieved by optical helicity. Finally, we show that BC₆N monolayer might have high efficiency in photo-splitting reactions of water, and a vertical van der Waals heterostructure with a type-Ⅱ energy band alignment could be designed using B₃C₂N₃ and BC₆N monolayers. All the above-mentioned characteristics make B₃C₂N₃ and BC₆N monolayers, bilayers, and their heterostructures recommendable candidates for applications in valleytronic devices, metal-free photocatalysts, and photovoltaic cells.

Key words: first-principles calculations, α-graphyne like structures, valleytronic materials, wide band gap semiconductors

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

Bo Chen(陈波), Xiang-Qian Li(李向前), Lin Xue(薛林), Yan Han(韩燕), Zhi Yang(杨致), and Long-Long Zhang(张龙龙). First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet[J]. 中国物理B, 2021, 30(5): 57101-057101.

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First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet

First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet

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