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A Semi-empirical tight-binding theory of the electronic structure of semiconductors†

anzhe0629 添加于 2011-8-4 14:21 | 1623 次阅读 | 0 个评论

作者
Vogl P
摘要
A nearest-neighbor semi-empirical tight-binding theory of energy bands in zincblende and diamond structure materials is developed and applied to the following sp 3 -bonded semiconductors: C, Si, Ge, Sn, SiC, GaP, GaAs, GaSb, InP, InAs, InSb, AlP, AlAs, AlSb, ZnSe, and ZnTe. For each of these materials the theory uses only thirteen parameters to reproduce the major features of conduction and valence bands. The matrix elements exhibit chemical trends: the differences in diagonal matrix elements are proportional to differences in free-atom orbital energies and the off-diagonal matrix elements obey the d −2 rule of Harrison et al . The lowest energy conduction bands are well described as a result of the introduction of an excited s state, s * . on each atom. Examination of the chemical trends in this sp 3 s * model yields a crude but “universal” sp 3 s * model whose parameters do not depend explicitly on band gaps, but rather are functions of atomic energies and bond lengths alone. The “universal” model, although cruder than the sp 3 s * model for any single semiconductor, can be employed to study relationships between the band structures of different semiconductors; we use it to predict band edge discontinuities of heterojunctions.
详细资料
- 文献种类:期刊
- 期刊名称: Journal of Physics and Chemistry of Solids
- 期刊缩写: Journal of Physics and Chemistry of Solids
- 期卷页: 1983年第44卷第5期 365-378页
- ISBN: 0022-3697
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附件
A Semi-empirical tight-binding theory of the electronic structure of semiconduct