超晶格
价带
导带
带偏移量
偏移量(计算机科学)
凝聚态物理
材料科学
电子能带结构
从头算
价(化学)
从头算量子化学方法
物理
原子物理学
带隙
量子力学
计算机科学
分子
程序设计语言
电子
作者
C. Mietze,M. Landmann,E. Rauls,H. Machhadani,S. Sakr,Maria Tchernycheva,F. H. Julien,W. G. Schmidt,K. Lischka,D. J. As
标识
DOI:10.1103/physrevb.83.195301
摘要
The presently unknown band offset in nonpolar cubic GaN/AlN superlattices is investigated by inter-sub-band and interband spectroscopies as well as ab initio calculations. On one hand, the conduction-band offset (CBO) has been determined from the comparison of the measured transition energies with model calculations within the effective mass approximation. On the other hand, the valence-band offset (VBO) and the CBO are accurately simulated by calculating many-body corrections within the $\mathit{GW}$ approximation on top of hybrid-functional density functional theory calculations. Thus, a CBO of $(1.4\ifmmode\pm\else\textpm\fi{}0.1) \mathrm{eV}$ and a VBO of $(0.5\ifmmode\pm\else\textpm\fi{}0.1) \mathrm{eV}$ is obtained as a result of both approaches.
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