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Chemical trend of a Cu impurity in Zn chalcogenides

机译：Zn Chalcogenate中Cu杂质的化学趋势

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摘要

Cu is usually considered as an effective dopant to introduce shallow acceptors in Zn chalcogenides because it is on the left-hand side of Zn in the Periodic Table. Here, using first-principles calculations based on the hybrid functional with spin polarization, we show that contrary to the common expectation, Cu substituting Zn (Cu_(Zn)) in bulk Zn chalcogenides actually generates rather deep acceptor levels in ZnO, ZnS, and ZnSe, i.e., 2.91, 1.03, and 0.53 eV above the valence-band maximum (VBM), respectively, except in ZnTe (0.13 eV). More interestingly, the absolute Cu impurity energy level does not follow the variation of the VBM, decreasing from ZnTe to ZnSe to ZnS to ZnO, instead, it is the highest in ZnO. The abnormal behavior of Cu_(Zn) in ZnO is attributed to the fact that, due to the very low O 2p-orbital energy, the Cu_(Zn) defect wave function has dominantly localized the Cu 3d-orbital component, whereas in other Zn chalcogenides, anion p states are dominant. The localized Cu 3d state leads to the enhanced exchange energy that elevates the acceptor level, which explains why the Cu impurity level is abnormally deep in ZnO. This finding provides insight in designing shallow acceptor levels in Ⅱ-Ⅵ semiconductors.
机译：Cu通常被认为是一种有效的掺杂剂，在Zn Chalcogers中引入浅层受体，因为它位于周期表中Zn的左侧。在这里，使用基于旋转极化的杂交功能的第一原理计算，我们表明，与共同的期望相反，Zn（Cu_（Zn）中的Zn Chalcogeners中的Cu替代Zn（Cu_（Zn））实际上在ZnO，ZnS中产生相当深的受体水平。除了Znte（0.13eV）之外，ZnSe，即2.91,1.03和0.53eV分别以外的价值 - 带最大（VBM）。更有趣的是，绝对Cu杂质能量水平不遵循VBM的变化，从ZnTe降低到ZnSE到ZnS到ZnO，而是在ZnO中最高。 ZnO中Cu_（Zn）的异常行为归因于，由于非常低的O 2P轨道能量，Cu_（Zn）缺陷波函数已经显着地局部地局部化Cu 3D轨道部件，而在其他Zn中阴离子，阴离子P州是占主导地位的。局部Cu 3D状态导致增强的交换能量升高了受体水平，这解释了为什么Cu杂质水平在ZnO中异常深。这一发现提供了在Ⅱ-ⅵ半导体中设计浅层受体水平的洞察。

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  • 来源
    《Physical review》 |2020年第17期|174101.1-174101.5|共5页
  • 作者

    Yang Yang; Peng Zhang; Jingxiu Yang; Su-Huai Wei;

  • 作者单位

    Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Computational Science Research Center Beijing 100193 China;

    College of Physics and Optoelectronic Engineering Shenzhen University Shenzhen Guangdong 518060 China;

    School of Materials Science and Engineering Jilin Jianzhu University Changchun 130118 China;

    Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Computational Science Research Center Beijing 100193 China;

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