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利用半导体界面处的DFT能带偏移进行计算：两种方法的比较。

Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods.

作者信息

Conesa José C

机构信息

Instituto de Catálisis y Petroleoquímica, CSIC, 28049 Madrid, Spain.

出版信息

Nanomaterials (Basel). 2021 Jun 16;11(6):1581. doi: 10.3390/nano11061581.

DOI:10.3390/nano11061581
PMID:34208486
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8235794/
Abstract

Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.

摘要

本文分析了两种基于密度泛函理论（DFT）的方法，它们使用混合泛函和哈特里势的平面平均分布（单个平板与真空以及两种材料的交替平板），这两种方法常用于预测或估计两种半导体界面处能带之间的偏移。使用几种非常不同的半导体对来比较这些方法，并讨论了关于每种方法优点的结论。总体而言，在外延失配不是严重问题的情况下，推荐使用交替平板法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/3ba1a0cbedf2/nanomaterials-11-01581-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/b947d9ae94e9/nanomaterials-11-01581-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/7e10289f4e66/nanomaterials-11-01581-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/49211116ec15/nanomaterials-11-01581-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/a26198cc9392/nanomaterials-11-01581-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/ab4368959a08/nanomaterials-11-01581-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/7f79c36580d9/nanomaterials-11-01581-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/b0f853354d3b/nanomaterials-11-01581-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/34037f09c6d5/nanomaterials-11-01581-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/66499c36d817/nanomaterials-11-01581-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/3ba1a0cbedf2/nanomaterials-11-01581-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/b947d9ae94e9/nanomaterials-11-01581-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/7e10289f4e66/nanomaterials-11-01581-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/49211116ec15/nanomaterials-11-01581-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/a26198cc9392/nanomaterials-11-01581-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/ab4368959a08/nanomaterials-11-01581-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/7f79c36580d9/nanomaterials-11-01581-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/b0f853354d3b/nanomaterials-11-01581-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/34037f09c6d5/nanomaterials-11-01581-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/66499c36d817/nanomaterials-11-01581-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43e7/8235794/3ba1a0cbedf2/nanomaterials-11-01581-g010.jpg

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