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

Y H Li; Aron Walsh; S Y Chen; W J Yin; J H Yang; J B Li; J L F Da Silva; X G Gong; S H Wei

doi:10.1063/1.3143626

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

Y H Li, Aron Walsh, S Y Chen, W J Yin, J H Yang, J B Li, J L F Da Silva, X G Gong, S H Wei

Department of Chemistry

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

194 Citations (SciVal)

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
Publication status	Published - 2009

Keywords

zinc
compounds
d-orbitals
IV-VI semiconductors
III-V
ab initio calculations
semiconductors
rule
cadmium compounds
conduction
band structure
II-VI semiconductors
energy

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10.1063/1.3143626

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

AU - Li, Y H

AU - Walsh, Aron

AU - Chen, S Y

AU - Yin, W J

AU - Yang, J H

AU - Li, J B

AU - Da Silva, J L F

AU - Gong, X G

AU - Wei, S H

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.

KW - zinc

KW - compounds

KW - d-orbitals

KW - IV-VI semiconductors

KW - III-V

KW - ab initio calculations

KW - semiconductors

KW - rule

KW - cadmium compounds

KW - conduction

KW - band structure

KW - II-VI semiconductors

KW - energy

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UR - http://dx.doi.org/10.1063/1.3143626

U2 - 10.1063/1.3143626

DO - 10.1063/1.3143626

M3 - Article

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

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