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Defects at Ge/oxide and III-V/oxide interfaces

机译：Ge /氧化物和III-V /氧化物界面处的缺陷

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摘要

Using first-principles calculations based on density functional theory, we investigate the impact of defects near interfaces of semiconductor channel materials and oxide dielectrics. We determine defect formation energies and transition levels, paying special attention to an accurate description of electronic structure by employing a hybrid functional. This methodology overcomes the band-gap problem inherent in traditional functional and renders the approach more predictive. By calculating band alignments between the semiconductor material and the dielectric oxide, we are able to determine the position of defect levels in the oxide relative to the semiconductor band gap and assess how they will affect the device performance. We discuss results for vacancies in Ge, and for point defects in HfO_2, ZrO_2, and Al_2O_3. In addition to point defects, we have also investigated the properties of dangling bonds in Ge and Al_2O_3, which are likely to form in amorphous oxides as well as at semiconductor/oxide interfaces.
机译：使用基于密度泛函理论的第一性原理计算，我们研究了半导体沟道材料和氧化物电介质界面附近缺陷的影响。我们确定缺陷形成能和过渡能级，并特别注意通过采用混合功能来精确描述电子结构。这种方法克服了传统功能固有的带隙问题，并使该方法更具预测性。通过计算半导体材料和介电氧化物之间的能带对准，我们能够确定氧化物中的缺陷能级相对于半导体带隙的位置，并评估它们将如何影响器件性能。我们讨论了Ge中的空位以及HfO_2，ZrO_2和Al_2O_3中的点缺陷的结果。除了点缺陷外，我们还研究了Ge和Al_2O_3中的悬空键的性质，这些悬空键很可能在非晶氧化物以及半导体/氧化物界面处形成。

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  • 来源
    《Microelectronic Engineering》 |2013年第9期|211-215|共5页
  • 作者

    C.G. Van de Walle; M. Choi; J.R. Weber; J.L. Lyons; A. Janotti;

  • 作者单位

    Materials Department. University of California, Santa Barbara, CA 93106-5050, United States;

    Materials Department. University of California, Santa Barbara, CA 93106-5050, United States;

    Materials Department. University of California, Santa Barbara, CA 93106-5050, United States;

    Materials Department. University of California, Santa Barbara, CA 93106-5050, United States;

    Materials Department. University of California, Santa Barbara, CA 93106-5050, United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    High-k dielectrics; First-principles calculations; Defects; Dangling bond; Fixed charge; Carrier trap;

    机译：高介电常数第一性原理计算;缺陷;悬空的债券;固定费用;载气阱;

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