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