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

doi:10.1088/1674-1056/abddac

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: chenbo@tyut.edu.cn

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

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