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

213 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.",

author = "Li, \{Yong Hua\} and Aron Walsh and Shiyou Chen and Yin, \{Wan Jian\} and Yang, \{Ji Hui\} and Jingbo Li and \{Da Silva\}, \{Juarez L.F.\} and Gong, \{X. G.\} and Wei, \{Su Huai\}",

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.",

year = "2009",

doi = "10.1063/1.3143626",

language = "English",

volume = "94",

journal = "Applied Physics Letters",

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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.

UR - https://www.scopus.com/pages/publications/66549120025

U2 - 10.1063/1.3143626

DO - 10.1063/1.3143626

M3 - Article

AN - SCOPUS:66549120025

SN - 0003-6951

VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 21

M1 - 212109

ER -

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

Abstract

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