Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Yong Hua Li, Aron Walsh, Shiyou Chen, Wan Jian Yin, Ji Hui Yang, Jingbo Li, Juarez L.F. Da Silva, X. G. Gong, Su Huai Wei

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136 Citations (Scopus)

Abstract

Using an all-electron band structure approach, we have systematically calculated the natural band offsets between all group IV, III-V, and II-VI semiconductor compounds, taking into account the deformation potential of the core states. This revised approach removes assumptions regarding the reference level volume deformation and offers a more reliable prediction of the "natural" unstrained offsets. Comparison is made to experimental work, where a noticeable improvement is found compared to previous methodologies.

Original languageEnglish
Article number212109
JournalApplied Physics Letters
Volume94
Issue number21
DOIs
Publication statusPublished - 2009

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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    Li, Y. H., Walsh, A., Chen, S., Yin, W. J., Yang, J. H., Li, J., Da Silva, J. L. F., Gong, X. G., & Wei, S. H. (2009). Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. Applied Physics Letters, 94(21), [212109]. https://doi.org/10.1063/1.3143626