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Band structure engineering of monolayer MoS2: a charge compensated codoping strategy

机译：单层MOS2的乐队结构工程：充电补偿编码策略

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摘要

The monolayer MoS2, possessing an advantage over graphene in that it exhibits a band gap whose magnitude is appropriate for solar applications, has attracted increasing attention because of its possible use as a photocatalyst. Herein, we propose a codoping strategy to tune the band structure of monolayer MoS2 aimed at enhancing its photocatalytic activity using first-principles calculation. The monodoping (halogen element, Nd) introduces impurity states in the gap, thus decreasing the photocatalytic activity of MoS2. Interestingly, the NbMoFS codoping reduces the energy cost of doping as a consequence of the charge compensation between the niobium (p-dopant) and the fluorine (n-dopant) impurities, which eliminates the isolated levels (induced by monodopant) in the band gap. Most importantly, the NbMoFS codoped MoS2 has more active sites for photocatalysis. These results show the proposed NbMoFS codoped monolayer MoS2 is a promising photocatalyst or photosensitizer for visible light in the heterogeneous semiconductor systems.
机译：具有在石墨烯上具有优势的单层MOS2，因为它表现出幅度差距，其幅度适合于太阳能应用，由于可能用作光催化剂，因此引起了越来越长的关注。在此，我们提出了一种分解策略来调整单层MOS2的带结构，其使用第一原理计算来增强其光催化活性。单开（卤素元件，Nd）在间隙中引入杂质状态，从而降低MOS2的光催化活性。有趣的是，由于铌（P掺杂剂）和氟（N-掺杂剂）杂质之间的电荷补偿，NBMOFS编码降低了掺杂的能量成本，其消除了带隙中的分离的水平（由单掺杂）诱导的分离的水平。最重要的是，NBMOFS编码MOS2具有更具活跃的光电催化部位。这些结果表明，所提出的NBMOFS编排单层MOS2是用于异构半导体系统中可见光的有望的光催化剂或光敏剂。

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  • 来源
    《RSC Advances》 |2015年第11期|共9页
  • 作者

    Wan Hui; Xu Liang; Huang Wei-Qing; Zhou Jia-Hui; He Chao-Ni; Li Xiaofan; Huang Gui-Fang; Peng P.; Zhou Zheng-Gui;

  • 作者单位

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Mat Sci &

    Engn Changsha 410082 Hunan Peoples R China;

    Hunan Univ Sch Phys &

    Elect Dept Appl Phys Changsha 410082 Hunan Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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