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Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

机译:通过补偿的供体-受体配合物设计ZnO中的浅受体:密度泛函计算

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摘要

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO:(Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.
机译:ZnO的价带最大值(VBM)的O 2p特性固有的大电负性使其极难掺杂p型。我们从密度泛函计算表明,这种VBM特性可以通过补偿的供体-受体对来改变,从而提高p型掺杂性。通过同时将(Ti + C)或(Zr + C)合并到ZnO中,在主体ZnO的VBM上方会形成具有C 2p特性的完全占据的杂质带。随后在ZnO:(Ti + C)和ZnO:(Zr + C)中进行N掺杂会导致受体电离能分别为0.18和0.13 eV,这比纯ZnO低200 meV。

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  • 来源
    《Physical review》 |2009年第15期|153201.1-153201.4|共4页
  • 作者单位

    State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China;

    State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China;

    State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China;

    State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China;

    National Renewable Energy Laboratory, Golden, Colorado 80401, USA;

    National Renewable Energy Laboratory, Golden, Colorado 80401, USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    theories and models of crystal defects; Ⅱ-Ⅵ semiconductors; elemental semiconductors;

    机译:晶体缺陷的理论和模型;Ⅱ-Ⅵ半导体;元素半导体;

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