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First-principles prediction of chemically functionalized InN monolayers: electronic and optical properties

机译：化学官能化INN单层预测的第一原理预测：电子和光学性质

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摘要

In this work, we consider the electronic and optical properties of chemically functionalized InN monolayers with F and Cl atoms (i.e., F-InN-F, F-InN-Cl, Cl-InN-F, Cl-InN-Cl monolayers) using first-principles calculations. The adsorption of the F and Cl atoms on the InN monolayer is determined to be chemically stable and the F-InN-F monolayer is most likely to occur. Our calculations show that the chemical functionalization with Cl and F atoms not only breaks the planar structure of InN monolayer but also increases its band gap. By using both Perdew, Burke, and Ernzerhof (PBE) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, all four models of chemically functionalized InN monolayers are found to be semiconductors with direct energy gaps and these gaps depend on the constituent species. When the spin-orbit coupling (SOC) was included, the energy gap of these monolayers was reduced and an energy splitting was found at the Gamma-point in the valence band. Chemically functionalized InN monolayers can absorb light in a wide region, especially the F-InN-F and Cl-InN-F monolayers have a strong ability to absorb the visible light. Our findings reveal that the chemically functionalized InN monolayers have potential applications in next-generation optoelectronic devices.
机译：在这项工作中，我们考虑化学官能化Inn单层与F和Cl原子的电子和光学性质（即，F-Inn-F，F-Inn-Cl，Cl-Inn-F，Cl-Inn-Cl Monolayers）使用第一原理计算。将F和CL原子对INN单层上的吸附确定为化学稳定，最有可能发生F-INN-F单层。我们的计算表明，用Cl和F原子的化学功能化不仅破坏了Inn Monolayer的平面结构，而且还增加了其带隙。通过使用钙，Burke和Ernzerhof（PBE）和HEYD-SCUSERIA-ERNZEROF（HSE06）混合功能，所有四种模型功能化INN单层都被发现是具有直接能量间隙的半导体，并且这些间隙取决于组成物种。当包括旋转轨道耦合（SOC）时，减少了这些单层的能隙，并且在价带中的γ点发现能量分裂。化学功能化的Inn单层可以在广泛的区域中吸收光，特别是F-Inn-F和Cl-Inn-F单层具有强大的吸收可见光的能力。我们的研究结果表明，化学功能化的Inn单层在下一代光电器件中具有潜在的应用。

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  • 来源
    《RSC Advances》 |2020年第18期|共9页
  • 作者

    Vu Tuan V.; Pham Khang D.; Pham Tri Nhut; Vo Dat D.; Dang Phuc Toan; Nguyen Chuong V.; Phuc Huynh V.; Binh Nguyen T.; Hoat D. M.; Hieu Nguyen N.;

  • 作者单位

    Ton Duc Thang Univ Inst Computat Sci Div Computat Phys Ho Chi Minh City Vietnam;

    Ton Duc Thang Univ Adv Inst Mat Sci Lab Appl Phys Ho Chi Minh City Vietnam;

    Nguyen Tat Thanh Univ Ctr Excellence Green Energy &

    Environm Nanomat Ho Chi Minh City Vietnam;

    Ton Duc Thang Univ Inst Computat Sci Div Computat Phys Ho Chi Minh City Vietnam;

    Ton Duc Thang Univ Inst Computat Sci Div Computat Phys Ho Chi Minh City Vietnam;

    Le Quy Don Tech Univ Dept Mat Sci &

    Engn Hanoi 100000 Vietnam;

    Dong Thap Univ Div Theoret Phys Cao Lanh Vietnam;

    Duy Tan Univ Inst Res &

    Dev Da Nang 550000 Vietnam;

    Ton Duc Thang Univ Fac Appl Sci Ho Chi Minh City Vietnam;

    Duy Tan Univ Inst Res &

    Dev Da Nang 550000 Vietnam;

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  • 正文语种 eng
  • 中图分类 化学;
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