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

doi:10.1063/1.3143626

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

Department of Physics

Research output: Contribution to journal › Article › peer-review

205 Scopus citations

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 language	English
Article number	212109
Journal	Applied Physics Letters
Volume	94
Issue number	21
DOIs	https://doi.org/10.1063/1.3143626
State	Published - 2009

Bibliographical note

Funding Information:
The work at NREL is funded by the U.S. Department of Energy (DOE), under Contract No. DE-AC36-08GO28308. The work at Fudan University is partially supported by the National Science Foundation of China and the Special Funds for Major State Basic Research.

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

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.",

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note = "Funding Information: The work at NREL is funded by the U.S. Department of Energy (DOE), under Contract No. DE-AC36-08GO28308. The work at Fudan University is partially supported by the National Science Foundation of China and the Special Funds for Major State Basic Research.",

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doi = "10.1063/1.3143626",

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volume = "94",

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T1 - Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

AU - Li, Yong Hua

AU - Walsh, Aron

AU - Chen, Shiyou

AU - Yin, Wan Jian

AU - Yang, Ji Hui

AU - Li, Jingbo

AU - Da Silva, Juarez L.F.

AU - Gong, X. G.

AU - Wei, Su Huai

N1 - Funding Information: The work at NREL is funded by the U.S. Department of Energy (DOE), under Contract No. DE-AC36-08GO28308. The work at Fudan University is partially supported by the National Science Foundation of China and the Special Funds for Major State Basic Research.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

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VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

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M1 - 212109

ER -

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

Abstract

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