Abstract
Crystal structures of hetero-crystalline superlattices are proposed and band structures of (hexagonal-diamond Si)/(cubic-diamond Si) and (wurzite ZnS)/(zinc-blend ZnS) superlattices are calculated using the first-principles pseudopotential method within LDA. It is shown that, in both superlattices, the states around the fundamental gap show charge densities localized in one constituent layers, indicating that these superlattices give good quantum well systems. Band offsets are also evaluated.
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References
M.Saito, K.Hiraga and K.Sumino, Jpn. J. Appl. Phy. 19, L-195 (1980); K.Hiraga, M.Hirabayashi, M.Sato and K.Sumino, Crystal Research and Technology 17, 189 (1982).
In order to correct the band gap energies obtained in LDA, all the band gap energies are constantly shifted by +0.7eV in Si systems and +0.4eV in ZnS systems using a scissor operator. See for example, D.M.Bylander and L.Kleinman, Phys. Rev. B34, 5280 (1986).
See for example, C.G. van de Walle and R.M.Martin, J. Vac. Sci. Tech. B3, 1256 (1985).
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© 1992 Springer-Verlag Berlin Heidelberg
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Nakayama, T., Murayama, M. (1992). Electronic Structures of Hetero-Crystalline Semiconductor Superlattices. In: Miyashita, S., Imada, M., Takayama, H. (eds) Computational Approaches in Condensed-Matter Physics. Springer Proceedings in Physics, vol 70. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-84821-6_6
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DOI: https://doi.org/10.1007/978-3-642-84821-6_6
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