Graphical abstract<'/> Design lateral heterostructure of monolayer ZrS_2 and HfS_2 from first principles calculations
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Design lateral heterostructure of monolayer ZrS_2 and HfS_2 from first principles calculations

机译：从第一性原理计算设计单层ZrS_2和HfS_2的横向异质结构

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Graphical abstractA novel lateral heterostructure composed of monolayer ZrS2and HfS2.Display OmittedHighlights•We design a novel lateral heterostructure composed of monolayer ZrS2and HfS2.•The lateral heterostructures exhibit an indirect to direct bandgap transition.•The type-II alignment and chemical bonding across the interline have been revealed.AbstractThe successful fabrication of two-dimensional lateral heterostructures (LHS’s) has opened up unprecedented opportunities in material science and device physics. It is therefore highly desirable to search for more suitable materials to create such heterostructures for next-generation devices. Here, we investigate a novel lateral heterostructure composed of monolayer ZrS2and HfS2based on density functional theory. The phonon dispersion andab initiomolecular dynamics analysis indicate its good kinetic and thermodynamic stability. Remarkably, we find that these lateral heterostructures exhibit an indirect to direct bandgap transition, in contrast to the intrinsic indirect bandgap nature of ZrS2and HfS2. The type-II alignment and chemical bonding across the interline have also been revealed. The tensile strain is proved to be an efficient way to modulate the band structure. Finally, we further discuss other three stable lateral heterostructures: (ZrSe2)2(HfSe2)2LHS, (ZrS2)2(ZrSe2)2LHS and (HfS2)2(HfSe2)2LHS. Generally, the lateral heterostructures of monolayer ZrS2and HfS2are of excellent electrical properties, and may find potential applications for future electronic devices.
机译： 图形摘要 < ce：simple-para id =“ spar0040” view =“ all”>由单层ZrS 2 和HfS 2 。 省略显示 突出显示 • 我们设计了由单层ZrS组成的新型横向异质结构 2 和HfS 2 。 • 横向异质结构表现出间接的直接带隙跃迁。 • 已经揭示了跨线的II型排列和化学键。 摘要 二维横向异质结构（LHS）的成功制造为材料科学和器件物理学开辟了前所未有的机遇。因此，非常需要寻找更合适的材料以产生用于下一代设备的这种异质结构。在这里，我们研究了一种新型的由单层ZrS 2 和HfS 2 组成的横向异质结构密度泛函理论。声子分散和从头算分子动力学分析表明其具有良好的动力学和热力学稳定性。值得注意的是，与ZrS 2 和HfS 2 。跨线的II型排列和化学键也已被揭示。事实证明，拉伸应变是调节带结构的有效方法。最后，我们进一步讨论其他三个稳定的横向异质结构：（ZrSe 2 ） 2 （HfSe 2 ） 2 LHS，（ZrS 2 ） 2 （ZrSe 2 ） 2 LHS和（HfS 2 ） 2 （HfSe 2 ） 2 LHS。通常，单层ZrS 2 和HfS 2 的横向异质结构具有优异的电性能，并可能为将来的电子设备找到潜在的应用。

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  • 来源
    《Applied Surface Science》 |2018年第1期|919-926|共8页
  • 作者

    Junhui Yuan; Niannian Yu; Jiafu Wang; Kan-Hao Xue; Xiangshui Miao;

  • 作者单位

    School of Optical and Electronic Information, Huazhong University of Science and Technology,Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology;

    School of Science, Wuhan University of Technology;

    School of Science, Wuhan University of Technology;

    School of Optical and Electronic Information, Huazhong University of Science and Technology,Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology;

    School of Optical and Electronic Information, Huazhong University of Science and Technology,Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology;

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  • 正文语种 eng
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  • 关键词

    Two-dimensional materials; Lateral heterostructures; Indirect to direct transition; ZrS2and HfS2; First-principles calculations;

    机译：二维材料;横向异质结构;间接到直接过渡;ZrS2和HfS2;第一性原理计算;

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