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Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheet

机译：薄膜的能量学和电子结构以及六方GaN片的异质结构

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摘要

Using the density functional theory (DFT) combined with van der Waals correction and effective screening medium methods, we study the geometric and electronic structures of GaN thin films, each atomic layer of which exhibits a hexagonally bonded two-dimensional (2D) network. Our DFT calculations containing the van der Walls correction showed that the hexagonal GaN (h-GaN) sheets in the thin films are tightly bound to each other owing to the small interlayer spacing, such that their electronic structures are sensitive to the number of layers. We also investigate the energetics and electronic structures of hybrid structures of h-GaN with other layered materials, graphene and h-BN: For both hybrids, the optimum interlayer spacing is 3.4 (A) over circle, indicating that the h-GaN sheet is bound to graphene or h-BN via a weak van der Waal interaction. Owing to the weak interlayer interaction, graphene and h-BN retain their characteristic electronic structures. We further found that GaN thin films with a wurtzite structure undergo a structural phase transition into the layered structure of h-GaN when a biaxial tensile strain is applied. (C) 2017 The Japan Society of Applied Physics
机译：使用密度泛函理论（DFT）结合范德华校正和有效的筛选介质方法，我们研究了GaN薄膜的几何和电子结构，该薄膜的每个原子层均表现出六角键合的二维（2D）网络。我们的包含范德华斯校正的DFT计算表明，由于层间间距小，薄膜中的六方GaN（h-GaN）片彼此紧密结合，因此其电子结构对层数敏感。我们还研究了h-GaN与其他层状材料，石墨烯和h-BN的杂化结构的能量学和电子结构：对于这两种杂化物，最佳层间间距为3.4（A），表明该h-GaN片为通过弱的范德华相互作用与石墨烯或h-BN结合。由于层间相互作用弱，石墨烯和h-BN保留了其特征性的电子结构。我们还发现，当施加双轴拉伸应变时，具有纤锌矿结构的GaN薄膜经历结构相转变为h-GaN的层状结构。 （C）2017日本应用物理学会

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  • 来源
    《Japanese journal of applied physics》 |2017年第6期|065201.1-065201.5|共5页
  • 作者

    Gao Yanlin; Okada Susumu;

  • 作者单位

    Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan;

    Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan;

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