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人工晶体学报 ›› 2025, Vol. 54 ›› Issue (5): 850-856.DOI: 10.16553/j.cnki.issn1000-985x.2024.0280

• 研究论文 • 上一篇    下一篇

具有超高载流子迁移率单层C2B6的预测

任龙军1(), 柴什虎2, 王付远1, 姜萍1   

  1. 1.皖江工学院机械工程学院,马鞍山 243031
    2.皖江工学院电信工程学院,马鞍山 243031
  • 收稿日期:2024-10-26 出版日期:2025-05-15 发布日期:2025-05-28
  • 作者简介:任龙军(1984—),男,吉林省人,讲师。E-mail:281867042@qq.com
  • 基金资助:
    安徽省高校自然科学研究重点项目(2023AH052486)

Prediction of Monolayer C2B6 with Ultra-High Carrier Mobility

REN Longjun1(), CAI Shihu2, WANG Fuyuan1, JIANG Ping1   

  1. 1. School of Mechanical Engineering,Wanjiang University of Technology,Ma'anshan 243031,China
    2. School of Telecommunications Engineering,Wanjiang University of Technology,Ma'anshan 243031,China
  • Received:2024-10-26 Online:2025-05-15 Published:2025-05-28

摘要: 二维材料具有优异的电子和光学性能,在纳米器件的应用中具有绝对优势。本研究提出了一种新型二维材料(单层C2B6),通过第一性原理模拟计算了其动态和热稳定性。有趣的是,单层C2B6具有半导体特性,HSE06计算方法得出其仅具有约0.671 eV的超窄带隙。而单层C2B6中的空穴在载流子的输运方向上显示出约6 342 cm2·V-1·s-1的超高迁移率,这比传统的过渡金属二硫化物材料大。更重要的是,电子和空穴迁移率的巨大各向异性可以有效分离光生电荷,这表明单层C2B6是一种高效的光催化剂。然后,本研究还计算得到了单层C2B6的各向异性光电流特性,也意味着单层C2B6可以用作潜在的光电器件。本文的研究结果为二维材料的设计和应用提供参考。

关键词: 二维材料; 第一性原理计算; C2B6; 迁移率; 光电子学

Abstract: Two-dimensional materials have excellent electronic and optical properties, indicating their absolute advantage in the application of nanodevices. In this work, a novel two-dimensional material with a wrinkled structure (monolayer C2B6) was proposed, and its dynamic and thermal stability were calculated through first-principles simulations. It is interesting that monolayer C2B6 exhibits semiconductor behavior, while HSE06 calculation shows its ultra narrow bandgap of approximately 0.671 eV. The holes in monolayer C2B6 exhibit an ultra-high mobility of approximately 6 342 cm2·V-1·s-1 in the transport direction, which is greater than that of traditional transition metal disulfide materials. More importantly, the significant anisotropy of electron and hole mobility can separate photogenerated charges, indicating that monolayer C2B6 is an excellent photocatalyst. Then, new characteristics of light absorption were obtained, and anisotropic photocurrent also implies that monolayer C2B6 can be used as a potential optoelectronic device. Our research results provide theoretical guidance for the design and application of two-dimensional materials.

Key words: two-dimensional material; first-principles calculation; C2B6; mobility; optoelectronics

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