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Nondestructive functionalization of monolayer black phosphorus using Lewis acids: A first-principles study

机译：使用路易斯酸的单层黑磷的无损官能化：第一原理研究

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摘要

Functionalization of layered black phosphorus is valuable for engineering its chemical properties and enhancing the chemical stability. Here we report density functional theory calculations, through which we show that the phosphorus surface can be decorated by a few Lewis acids with stable interfacial binding, which preserves the band gap of monolayer black phosphorus with tunable band edge energies. The strong interfacial binding is mediated by a Lewis acid-base chemistry between the lone pair electrons in phosphorous and the electron accepting Lewis acids. We further show that magnetic moment can be introduced into phosphorus using the Lewis acids such as FeCl3 . Furthermore, the surface modification can be responsive using the acylation chemistry. Our work thus shows that the chemical stability and electronic properties of black phosphorus can be finely tuned because of its rich chemistry.
机译：层状黑色磷的官能化对于工程化学性质和增强化学稳定性是有价值的。在这里，我们报告了密度函数理论计算，我们表明磷表面可以通过具有稳定的界面束缚的少数路易斯酸装饰，这保留了单层黑色磷的带隙，可调带边缘能量。强的界面结合是由Lewis酸碱化学在磷和电子接受路易斯酸之间的唯一对电子之间的介导的介导的。我们进一步表明，可以使用诸如FECL3的路易斯酸引入磷的磁矩。此外，表面改性可以使用酰化化学响应。因此，我们的作品表明，由于其富含化学，可以精细调整黑磷的化学稳定性和电子性质。

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  • 来源
    《Applied Surface Science》 |2020年第jul15期|146210.1-146210.6|共6页
  • 作者

    Su Jing; Mou Tong; Wen Jing; Wang Bin;

  • 作者单位

    Nanjing Univ Informat Sci & Technol Jiangsu Key Lab Optoelect Detect Atmosphere & Oce Nanjing 210044 Peoples R China|Nanjing Univ Informat Sci & Technol Sch Phys & Optoelect Engn Nanjing 210044 Peoples R China|Univ Oklahoma Sch Chem Biol & Mat Engn Norman OK 73019 USA;

    Univ Oklahoma Sch Chem Biol & Mat Engn Norman OK 73019 USA;

    Univ Oklahoma Sch Chem Biol & Mat Engn Norman OK 73019 USA|Harbin Normal Univ Sch Phys & Elect Engn Key Lab Photon & Elect Bandgap Mat Minist Educ Harbin 150025 Peoples R China;

    Univ Oklahoma Sch Chem Biol & Mat Engn Norman OK 73019 USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Black phosphorus; Lewis acid; Chemisorption; First-principles;

    机译：黑磷;路易斯酸;化学;第一原理;

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