Band offsets of semiconductor heterostructures: A hybrid density functional study
Band offsets of semiconductor heterostructures: A hybrid density functional study
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DOI：
10.1063/1.3487776
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发表时间：
2010-07
影响因子：
4
通讯作者：
A. Wadehra;J. W. Nicklas;J. Wilkins
中科院分区：
文献类型：
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作者：
A. Wadehra;J. W. Nicklas;J. Wilkins
我们证明了Heyd-Scus eria-Ernzerhof(HSE06)混合泛函计算半导体合金异质结能带偏移量的准确性。这项研究的亮点是导带偏移量的计算，其可靠性超出了标准密度泛函理论的范围。一种特殊的准随机结构模拟了无限随机伪二元合金沿(001)生长方向的异质结构。我们对各种异质结构的研究结果为高性能电学和光电子器件的能带工程奠定了HSE06‘S的基础。
We demonstrate the accuracy of the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional for computing the band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded standard density functional theory. A special quasirandom structure models an infinite random pseudobinary alloy for constructing heterostructures along the (001) growth direction. Our results for a variety of heterostructures establish HSE06’s relevance to band engineering of high-performance electrical and optoelectronic devices.