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首页> 外文期刊>Physical review >Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I-type-II transition of natural band offsets in nonpolar zinc-blende Al_xGa_(1-x)N/Al_yGa_(1-y)N composites
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Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I-type-II transition of natural band offsets in nonpolar zinc-blende Al_xGa_(1-x)N/Al_yGa_(1-y)N composites

机译：了解半导体异质结构中的能带排列：非极性闪锌矿型Al_xGa_（1-x）N / Al_yGa_（1-y）N复合材料的组成依赖性和自然能带偏移的I型-II型跃迁

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摘要

The composition dependence of the natural band alignment at nonpolar Al_xGa_(1-x)N/Al_yGa_(1-y)N heterojunctions is investigated via hybrid functional based density functional theory. Accurate band-gap data are provided using Heyd-Scuseria-Ernzerhof (HSE) type hybrid functionals with a composition dependent exact-exchange contribution. The unstrained band alignment between zincblende (zb) Al_xGa_(1-x)N semiconductor alloys is studied within the entire ternary composition range utilizing the Branch-point technique to align the energy levels related to the bulklike direct Γ_v →Γ_c and indirect, pseudodirect, respectively, Γ_v → X_c type transitions in zb-Al_xGa_(1-x)N. While the zb-GaN/Al_xGa_(1-x)N band edges consistently show a type-I alignment, the relative position of fundamental band edges changes to a type-II alignment in the Al-rich composition ranges of zb-Al_xGa_(1-x)N/AlN and zb-Al_xGa_(1-x)N/Al_yGa_(1-y)N systems. The presence of a direct-indirect band-gap transition at x_c = 0.63 in zb-Al_xGa_(1-x)N semiconductor alloys gives rise to a notably different composition dependence of band discontinuities in the direct and indirect energy-gap ranges. Below the critical direct-indirect Al/Gacrossover concentration, the band offsets show a close to linear dependence on the alloy composition. In contrast, notable bowing characteristics of all band discontinuities are observed above the critical crossover composition.
机译：通过基于混合泛函的密度泛函理论研究了非极性Al_xGa_（1-x）N / Al_yGa_（1-y）N异质结处自然带取向的组成依赖性。使用Heyd-Scuseria-Ernzerhof（HSE）型混合功能提供准确的带隙数据，该功能具有与成分有关的精确交换作用。利用分支点技术在整个三元组成范围内研究了闪锌矿（zb）Al_xGa_（1-x）N半导体合金之间的无应变能带对准，以对准与大体直接Γ_v→Γ_c和间接，伪直接，分别在zb-Al_xGa_（1-x）N中Γ_v→X_c类型转变。尽管zb-GaN / Al_xGa_（1-x）N能带边缘始终显示I型排列，但在zb-Al_xGa_（1）的富Al组成范围内，基带能带的相对位置变为II型排列。 -x）N / AlN和zb-Al_xGa_（1-x）N / Al_yGa_（1-y）N系统。 zb-Al_xGa_（1-x）N半导体合金在x_c = 0.63处存在直接-间接带隙跃迁会导致在直接和间接能隙范围内带不连续性的成分依赖性显着不同。在临界的直接/间接Al / Gacrossover浓度以下，能带偏移显示出对合金成分的线性依赖性。相反，在临界交叉组成之上，观察到了所有频带不连续性的明显弯曲特性。

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  • 来源
    《Physical review》 |2017年第15期|155310.1-155310.14|共14页
  • 作者

    M. Landmann; E. Rauls; W. G. Schmidt;

  • 作者单位

    Theoretische Physik, Universitaet Paderborn, Warburger Strasse 100, D-33098, Germany;

    Theoretische Physik, Universitaet Paderborn, Warburger Strasse 100, D-33098, Germany;

    Theoretische Physik, Universitaet Paderborn, Warburger Strasse 100, D-33098, Germany;

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