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Zn vacancy-donor impurity complexes in ZnO

机译：ZnO中的Zn空位-供体杂质络合物

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摘要

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy (V_(Zn)) complexed with common donor impurities in ZnO are reported. Complexing V_(Zn) with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the V_(Zn) charge-state transition levels, the sign and magnitude of which can be interpreted from a polaron energetics model by taking hole-donor repulsion into account. By employing a one-dimensional configuration coordinate model, luminescence lineshapes and positions were calculated. Due to the aforementioned effects, the isolated gradually changes from a mainly nonradiative defect with transitions in the infrared region in n-type material, to aradiative one with broad emission in the visible range when complexed with shallow donors.
机译：报告了混合密度泛函理论计算的结果，发现与ZnO中常见的施主杂质络合的Zn空位（V_（Zn））的热力学稳定性和光学性质。 V_（Zn）与施主的复合从最负的一个开始依次消除了其在带隙中的电荷态跃迁能级。有趣的是，施主的存在只会导致V_（Zn）电荷态跃迁能级的适度移动，通过考虑空穴施主的排斥，可以从极化子高能模型中解释其符号和大小。通过使用一维配置坐标模型，计算发光线形和位置。由于上述效果，隔离物从主要的非辐射缺陷逐渐转变为n型材料中红外区的过渡，变成与可见供体复合时在可见光范围内具有宽发射的辐射缺陷。

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  • 来源
    《Physical review》 |2018年第10期|104109.1-104109.8|共8页
  • 作者

    Y. K. Frodason; K. M. Johansen; T. S. Bjorheim; B. G. Svensson; A. Alkauskas;

  • 作者单位

    University of Oslo, Centre for Materials Science and Nanotechnology, N-0318 Oslo, Norway;

    University of Oslo, Centre for Materials Science and Nanotechnology, N-0318 Oslo, Norway;

    University of Oslo, Centre for Materials Science and Nanotechnology, N-0318 Oslo, Norway;

    University of Oslo, Centre for Materials Science and Nanotechnology, N-0318 Oslo, Norway;

    Center for Physical Sciences and Technology, Vilnius LT-10257, Lithuania;

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