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首页> 外文会议>Physics and technology of high-k materials 9 >Theoretical Study of Ge Dangling Bonds in GeO_2 and Correlation with ESR Results at Ge/GeO_2 interfaces
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Theoretical Study of Ge Dangling Bonds in GeO_2 and Correlation with ESR Results at Ge/GeO_2 interfaces

机译：Ge / GeO_2界面上GeO_2中Ge悬挂键的理论研究及其与ESR结果的相关性

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摘要

The g-tensors of dangling bonds at defective Ge atoms in GeO_2 are computed using density functional theory. The isotropic g-values of these defects are found to increase with the number of Ge backbonds. By comparing these calculations with the isotropic gvalue of a Ge-related defect at Ge/GeO_2 interfaces, recently observed by electron spin resonance and electrically detected magnetic resonance experiments, we tentatively identify this defect as a Ge_2O≡Ge center, i.e. a dangling bond on a Ge atom backbonded to two Ge atoms and one O atom, likely present near the Ge/GeO_2 interface. The interaction of this defect with molecular hydrogen is investigated using first-principles molecular dynamics simulations. Our simulations predict that the Ge dangling bond can be hardly passivated by H_2 molecules, in agreement with the electron spin resonance study.
机译：利用密度泛函理论计算了GeO_2中缺陷Ge原子处的悬挂键的g-张量。发现这些缺陷的各向同性g值随Ge背键数目的增加而增加。通过将这些计算结果与最近通过电子自旋共振和电检测磁共振实验观察到的Ge / GeO_2界面上与Ge有关的缺陷的各向同性g值进行比较，我们初步确定该缺陷为Ge_2O centerGe中心，即在金属上的悬挂键一个Ge原子与两个Ge原子和一个O原子反向键合，可能存在于Ge / GeO_2界面附近。使用第一性原理分子动力学模拟研究了该缺陷与分子氢的相互作用。我们的模拟预测，与电子自旋共振研究相一致，Ge悬挂键几乎不会被H_2分子钝化。

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  • 来源
  • 会议地点 Boston MA(US);Boston MA(US)
  • 作者

    M. Houssa; G. Pourtois; E. Scalise; V.V. Afanasev; A. Stesmans;

  • 作者单位

    Department of Physics and Astronomy, University of Leuven, B-3001 Leuven, Belgium;

    IMEC, 75 Kapeldreef, B-3001 Leuven, Belgium,Department of Chemistry, PLASMANT research group, University of Antwerp, B-2610 Wilrijk-Antwerp, Belgium;

    Department of Physics and Astronomy, University of Leuven, B-3001 Leuven, Belgium;

    Department of Physics and Astronomy, University of Leuven, B-3001 Leuven, Belgium;

    Department of Physics and Astronomy, University of Leuven, B-3001 Leuven, Belgium;

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  • 正文语种 eng
  • 中图分类 半导体技术;
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