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First-principles study on energetics of intrinsic point defects in LaAlO_3

机译：LaAlO_3内在点缺陷能量学的第一性原理研究

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摘要

Using density-functional theory (DFT) calculations, the formation energies, electron affinities and electronic levels of various intrinsic defects in bulk LaAlO_3 are investigated. Results give the atomic structures of charged interstitials, vacancies, Frenkel pairs, antisite defects, and Schottky defects, respectively. It is found that the formation energies of O vacancy are the lowest in the reducing conditions. In contrast, the La vacancy V_(La) is more favorable in formation energy as the O chemical potential increasing. Moreover, by considering the defect levels of LaAlO_3 with respect to the silicon conduction bands, the effects of the electron and hole trapping in real devices are also simulated. Our results show that the paired charged V_O, which lies in the middle of the silicon band gap, should be the key problematic defect. The deep defect level of V_O can induce a large-tunneling-leakage current and cause instability in the device performance. These predictions provide rich defect structures in LaAlO_3 and useful information for the microelectronic designs.
机译：利用密度泛函理论（DFT）计算，研究了本体LaAlO_3中各种固有缺陷的形成能，电子亲和力和电子能级。结果分别给出了带电间隙，空位，Frenkel对，反位缺陷和肖特基缺陷的原子结构。发现在还原条件下，O空位的形成能最低。相反，随着O化学势的增加，La空位V_（La）的形成能更有利。此外，通过考虑LaAlO_3相对于硅导带的缺陷水平，还模拟了真实器件中电子和空穴俘获的影响。我们的结果表明，位于硅带隙中间的成对带电V_O应该是关键的问题缺陷。 V_O的严重缺陷水平会引起大的漏电流，并导致器件性能不稳定。这些预测为LaAlO_3提供了丰富的缺陷结构，并为微电子设计提供了有用的信息。

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  • 来源
    《Physical review》 |2009年第10期|104115.1-104115.9|共9页
  • 作者

    Xin Luo; Biao Wang; Yue Zheng;

  • 作者单位

    State and Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials and School of Physics and Engineering, Sun Yat-sen University, 510275 Guangzhou, China Department of Electronic and Information Engineering, The Hong Kong Polytechnic University, Hong Kong, SAR, China;

    State and Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials and School of Physics and Engineering, Sun Yat-sen University, 510275 Guangzhou, China;

    State and Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials and School of Physics and Engineering, Sun Yat-sen University, 510275 Guangzhou, China Department of Electronic and Information Engineering, The Hong Kong Polytechnic University, Hong Kong, SAR, China;

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    density functional theory, local density approximation, gradient and other corrections; dielectric, piezoelectric, ferroelectric, and antiferroelectric materials;

    机译：密度泛函理论;局部密度近似;梯度和其他校正;电介质;压电;铁电和反铁电材料;

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