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首页> 外文期刊>Journal of Applied Physics >Native point defects from stoichiometry-linked chemical potentials in cubic boron arsenide
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Native point defects from stoichiometry-linked chemical potentials in cubic boron arsenide

机译：在立方硼砷化物中的化学计量相关化学势的本地点缺陷

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摘要

The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the prevalent first-principles methods have provided significant insight into characters of point defects in a transparent manner, the crucial connection between crystal stoichiometry and chemical potentials is usually not made. However, ad hoc choices for chemical potentials can lead to nonphysical negative formation energies in some Fermi level ranges, along with questions about charge balance. Herein, we formulate a canonical framework describing how the chemical potential of each element is directly linked to the composition of the crystal under (off-)stoichiometric conditions instead of the ad hoc assumption that the chemical potential is the elemental limit under a certain growth condition. Consequently, the chemical potential changes with the Fermi level within the bandgap and the formation energies are positive. Using such an approach, we present ab initio results for native point defects in BAs, a semiconductor with ultrahigh room-temperature thermal conductivity. We find that antisites are the constitutional defects in off-stoichiometric material, while B_(As) antisites and B vacancies dominate in the stoichiometric material. We further discuss the thermodynamic equilibrium and charge neutrality point in BAs in light of our stoichiometry-determined chemical potentials. As discussed, our work offers a more applicable and accessible approach to tackle defect formation energies in semiconductors, especially the ones with wide gap where negative formation energies are commonly seen.
机译：点缺陷的存在通常在半导体中断开化学计量。例如，AB化合物中A-位点上的空位使得晶体B-富含。随着化学计量的变化，化学势能所以。虽然普遍的第一原理方法以透明的方式提供了对点缺陷的特征的显着洞察，但通常没有制造晶体化学计量和化学电位之间的至关重要。然而，化学潜力的特设选择可能导致一些费米水平范围内的非物质负面形成能量，以及关于电荷平衡的问题。在此，我们配制了描述了每个元素的化学电位如何与晶体下的组合物的化学电位直接连接到（偏离）化学计量条件，而不是特征的假设，即化学潜力在某种生长条件下的元素极限。因此，在带隙内的FERMI水平和形成能量是阳性的，化学电位变化。使用这种方法，我们提出了BAS的本机点缺陷的AB Initio结果，该半导体具有超高室温导热率。我们发现，抗腐蚀性是脱离化学计量材料的构成缺陷，而B_（AS）抗烧伤和B空位在化学计量材料中占主导地位。我们进一步鉴于我们的化学计量确定的化学势，进一步讨论了基础的热力平衡和电荷中性点。如上所述，我们的作品提供了更适用和可访问的方法来解决半导体中的缺陷形成能量，尤其是具有宽隙常见的差距的缺陷形成能量。

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  • 来源
    《Journal of Applied Physics》 |2021年第7期|075703.1-075703.10|共10页
  • 作者

    Yaxian Wang; Wolfgang Windl;

  • 作者单位

    Department of Materials Science and Engineering The Ohio State University Columbus Ohio 43210 USA;

    Department of Materials Science and Engineering The Ohio State University Columbus Ohio 43210 USA;

  • 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
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