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Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
Abstract
Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔEv between all II–VI and separately between III–V semiconductor compounds. Fundamental regularities are uncovered: for common-cation systems ΔEv decreases when the cation atomic number increases, while for common-anion systems ΔEv decreases when the anion atomic number increases. We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trends.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Self-citationBond lengths around isovalent impurities and in semiconductor solid solutions
Martins, J. L., & Zunger, A. (1984) · Physical Review B · doi:10.1103/physrevb.30.6217 · Cited by 435
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Cited by
Visible-light driven heterojunction photocatalysts for water splitting – a critical review
Moniz, S. J. A., Shevlin, S. A., Martin, D. J., Guo, Z.-X., & Tang, J. (2015) · Energy & Environmental Science · doi:10.1039/c4ee03271c · Cited by 2,363
Overcoming the doping bottleneck in semiconductors
Wei, S.-H. (2004) · Computational Materials Science · doi:10.1016/j.commatsci.2004.02.024 · Cited by 573
Self-citationFranke, D., Harris, D. K., Chen, O., Bruns, O. T., Carr, J. A., Wilson, M. W. B., & Bawendi, M. G. (2016) · Nature Communications · doi:10.1038/ncomms12749 · Cited by 292
Metadata
- Authors
- Wei, S.-H., & Zunger, A.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 1998-04-20
- Volume
- 72
- Issue
- 16
- Pages
- 2011-2013
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W2035099916
- Cited by
- 786
- References
- 2
- FWCI
- 11.78
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wei, S.-H., & Zunger, A. (1998). Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals. Applied Physics Letters. https://doi.org/10.1063/1.121249
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