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首页> 外文期刊>Journal of Applied Physics >Multiscale simulations of the electronic structure of Ⅲ-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models
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Multiscale simulations of the electronic structure of Ⅲ-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models

机译：多尺度模拟Ⅲ-氮化物量子孔的不同铟含量：连接原子和基于连续的模型

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摘要

Carrier localization effects in Ⅲ-N heterostructures are often studied in the frame of modified continuum-based models utilizing a single-band effective mass approximation. However, there exists no comparison between the results of a modified continuum model and atomistic calculations on the same underlying disordered energy landscape. We present a theoretical framework that establishes a connection between atomistic tight-binding theory and continuum-based electronic structure models, here a single-band effective mass approximation, and provide such a comparison for the electronic structure of (In,Ga)N quantum wells. In our approach, in principle, the effective masses are the only adjustable parameters since the confinement energy landscape is directly obtained from tight-binding theory. We find that the electronic structure calculated within effective mass approximation and the tight-binding model differ noticeably. However, at least in terms of energy eigenvalues, an improved agreement between the two methods can be achieved by adjusting the band offsets in the continuum model, enabling, therefore, a recipe for constructing a modified continuum model that gives a reasonable approximation of the tight-binding energies. Carrier localization characteristics for energetically low lying, strongly localized states differ, however, significantly from those obtained using the tight-binding model. For energetically higher lying, more delocalized states, good agreement may be achieved. Therefore, the atomistically motivated continuum-based single-band effective mass model established provides a good, computationally efficient alternative to fully atomistic investigations, at least at when targeting questions related to higher temperatures and carrier densities in (In,Ga)N systems.
机译：Ⅲ-N异质结构的载体定位效果通常在利用单带有效质量近似的改进的连续箱的模型框架中研究。然而，在相同的底层无序能量景观的修改的连续模型和原子计算的结果之间没有比较。我们介绍了一个理论框架，在这里建立了原子紧密绑定理论和基于连续的电子结构模型之间的连接，这里是单波段有效质量近似，并为（在，GA）N量子阱的电子结构提供这样的比较。在我们的方法中，原则上，有效质量是唯一可调节的参数，因为监禁能量景观直接从紧密结合理论中获得。我们发现在有效质量近似和紧密结合模型中计算的电子结构明显不同。然而，至少在能量特征值方面，通过调节连续模型中的带偏移，可以实现两种方法之间的改进的协议，因此，可以实现用于构建修改的连续内模型的配方，该配方可以合理地逼近紧密的近似 - 绕线能量。载体定位特征对于能量低位，强烈的局部状态不同，从使用紧密结合模型获得的那些显着不同。对于高度较高的谎言，更划分的国家，可能会达成良好的一致性。因此，原始动机的基于连续的单带有效质量模型建立了一种良好的，计算上有效的替代方案，以至少在靶向与（IN，GA）N系统中的较高温度和载波密度相关的问题时。

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  • 来源
    《Journal of Applied Physics》 |2021年第7期|073104.1-073104.16|共16页
  • 作者

    D. Chaudhuri; M. O Donovan; T. Streckenbach; O. Marquardt; P. Farrell; S. K. Patra; T. Koprucki; S. Schulz;

  • 作者单位

    Tyndall National Institute University College Cork Cork T12 R5CP Ireland;

    Tyndall National Institute University College Cork Cork T12 R5CP Ireland Department of Physics University College Cork Cork T12 YN60 Ireland;

    Weierstrass Institute (WIAS) Mohrenstr. 39 10117 Berlin Germany;

    Weierstrass Institute (WIAS) Mohrenstr. 39 10117 Berlin Germany;

    Weierstrass Institute (WIAS) Mohrenstr. 39 10117 Berlin Germany;

    Tyndall National Institute University College Cork Cork T12 R5CP Ireland;

    Weierstrass Institute (WIAS) Mohrenstr. 39 10117 Berlin Germany;

    Tyndall National Institute University College Cork Cork T12 R5CP Ireland;

  • 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);
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