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首页> 外文期刊>Applied Surface Science >New understanding of photocatalytic properties of zigzag and armchair g-C3N4 nanotubes from electronic structures and carrier effective mass
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New understanding of photocatalytic properties of zigzag and armchair g-C3N4 nanotubes from electronic structures and carrier effective mass

机译：从电子结构和载体有效质量对Z字形和扶手椅状g-C3N4纳米管的光催化特性的新认识

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摘要

Low-dimensional g-C3N4 nanostructures own distinct electronic structure and remarkable photocatalytic properties, hence their wide application in the photocatalysis field. However, the correlations of structures and photoinduced carrier migrations with the photocatalytic properties of g-C3N4 nanostructures remain unclear. In this study, the geometrical and electronic structures and the photocatalytic properties of zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes (n = 6, 9, 12) were systematically investigated using hybrid DFT. Results indicated that the differences in geometrical structures of g-C3N4 nanotubes changed the band gaps and effective mass of carriers. Accordingly, the photocatalytic properties of g-C3N4 nanotubes also changed. Notably, the change trends of band gaps and the effective mass of the electrons and holes were the opposite for zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes. The absolute band edge potential of (n, 0) and (n, n) g-C3N4 nanotubes can split water for hydrogen production. These theoretical results revealed the correlations of structures and carrier effective mass with the photocatalytic properties of g-C3N4 nanotubes, and provided significant guidance for designing low-dimensional g-C3N4 nanostructures. (C) 2017 Elsevier B.V. All rights reserved.
机译：低维g-C3N4纳米结构具有独特的电子结构和卓越的光催化性能，因此在光催化领域具有广泛的应用。然而，结构和光致载流子迁移与g-C3N4纳米结构的光催化性能之间的相关性仍不清楚。在这项研究中，使用混合DFT系统地研究了曲折形（n，0）和扶手椅（n，n）g-C3N4纳米管（n = 6，9，12）的几何和电子结构以及光催化性能。结果表明，g-C3N4纳米管的几何结构差异改变了带隙和载流子的有效质量。因此，g-C 3 N 4纳米管的光催化性能也改变了。值得注意的是，对于之字形（n，0）和扶手椅（n，n）g-C3N4纳米管，带隙的变化趋势以及电子和空穴的有效质量是相反的。 （n，0）和（n，n）g-C3N4纳米管的绝对带边缘电势会分解水以产生氢气。这些理论结果揭示了结构和载流子有效质量与g-C3N4纳米管的光催化性能的相关性，并为设计低维g-C3N4纳米结构提供了重要指导。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2018年第1期|348-354|共7页
  • 作者

    Liu Jianjun; Cheng Bei;

  • 作者单位

    Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, Wuhan 430070, Hubei, Peoples R China|Huaibei Normal Univ, Sch Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China;

    Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, Wuhan 430070, Hubei, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Hybrid DFT; G-C3N4 nanotube; Electronic structures; Carrier effective mass;

    机译：混合DFT;G-C3N4纳米管;电子结构;载流子有效质量;

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