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Chin. Phys. B, 2021, Vol. 30(5): 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
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.
Keywords:  first-principles calculations      α-graphyne like structures      valleytronic materials      wide band gap semiconductors  
Received:  17 December 2020      Revised:  14 January 2021      Accepted manuscript online:  20 January 2021
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: 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).
Corresponding Authors:  Bo Chen     E-mail:

Cite this article: 

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 2021 Chin. Phys. B 30 057101

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