| First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet |
| |
| 作者单位： | College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China |
| |
| 基金项目： | 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). |
| |
| 摘 要： | Based on ab initio density functional theory calculations, we demonstrate that two carbon-doped boron nitride analog of α-graphyne structures, B_3C_2N_3 and BC_6 N 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, B_3C_2N_3 and BC_6 N monolayers exhibit relatively high carrier mobilities, and their direct band gap feature is robust against the biaxial strain. More importantly, the energetically most favorable B_3C_2N_3 and BC_6 N bilayers also have direct wide band gaps, and valley polarization could be achieved by optical helicity. Finally, we show that BC_6 N 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 B_3C_2N_3 and BC_6 N monolayers. All the above-mentioned characteristics make B_3C_2N_3 and BC_6 N monolayers, bilayers, and their heterostructures recommendable candidates for applications in valleytronic devices,metal-free photocatalysts, and photovoltaic cells.
|
| 收稿时间： | 2020-12-17 |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
