Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors
Reference:
Li, Y. H., Walsh, A., Chen, S. Y., Yin, W. J., Yang, J. H., Li, J. B., Da Silva, J. L. F., Gong, X. G. and Wei, S. H., 2009. Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. Applied Physics Letters, 94 (21), 212109.
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Official URL:
http://dx.doi.org/10.1063/1.3143626
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.
Details
| Item Type | Articles |
| Creators | Li, Y. H., Walsh, A., Chen, S. Y., Yin, W. J., Yang, J. H., Li, J. B., Da Silva, J. L. F., Gong, X. G. and Wei, S. H. |
| DOI | 10.1063/1.3143626 |
| Uncontrolled Keywords | zinc, compounds, d-orbitals, iv-vi semiconductors, iii-v, ab initio calculations, semiconductors, rule, cadmium compounds, conduction, band structure, ii-vi semiconductors, energy |
| Departments | Faculty of Science > Chemistry |
| Refereed | Yes |
| Status | Published |
| ID Code | 23997 |
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