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

Research output: Contribution to journalArticle

124 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 Jun 11

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methodology
predictions
electrons

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Li, Yong Hua ; Walsh, Aron ; Chen, Shiyou ; Yin, Wan Jian ; Yang, Ji Hui ; Li, Jingbo ; Da Silva, Juarez L.F. ; Gong, X. G. ; Wei, Su Huai. / Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. In: Applied Physics Letters. 2009 ; Vol. 94, No. 21.
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Li, YH, Walsh, A, Chen, S, Yin, WJ, Yang, JH, Li, J, Da Silva, JLF, Gong, XG & Wei, SH 2009, 'Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors', Applied Physics Letters, vol. 94, no. 21, 212109. https://doi.org/10.1063/1.3143626

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. / Li, Yong Hua; Walsh, Aron; Chen, Shiyou; Yin, Wan Jian; Yang, Ji Hui; Li, Jingbo; Da Silva, Juarez L.F.; Gong, X. G.; Wei, Su Huai.

In: Applied Physics Letters, Vol. 94, No. 21, 212109, 11.06.2009.

Research output: Contribution to journalArticle

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AU - Walsh, Aron

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AU - Yang, Ji Hui

AU - Li, Jingbo

AU - Da Silva, Juarez L.F.

AU - Gong, X. G.

AU - Wei, Su Huai

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