Abstract
An LCAO theory of heterojunction band-edge discontinuities is formulated and tested for approximate self-consistency. It leads to a table of valence-band maxima for all tetrahedral semiconductors; discontinuities can be obtained from the table directly by subtraction. The discrepancies with the current scattered data do not appear significantly larger than the uncertainty in those data, a few tenths of electron volts. A pseudopotential theory of such discontinuities is also formulated, based upon self-consistent atomic pseudopotentials. This leads to valence-band maxima reasonably consistent with the LCAO theory, except for junctions between materials of significantly different bond length. It also suggests that the Frensley—Kroemer scheme does produce self-consistency for systems of matching lattice constant, but produces incorrect trends with mismatch in lattice constant. The goal in any case is taken to be a table of valence-band maxima. LCAO values seem a better standard than photoelectric thresholds, though a comparison of the two indicates them to be roughly consistent for treating junctions if both sides are homopolar or if both sides are polar.
Supported in part by NSF Grant DMR73-02351.
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References
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© 1988 Editoriale Jaca Book Spa, Milano
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Harrison, W.A. (1988). Elementary theory of heterojunctions. In: Margaritondo, G. (eds) Electronic Structure of Semiconductor Heterojunctions. Perspectives in Condensed Matter Physics, vol 1. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3073-5_20
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DOI: https://doi.org/10.1007/978-94-009-3073-5_20
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