Abstract
The valence-band offset ΔE v at the lattice-matched GaAs/AlAs(001) interface is derived from highly precise self-consistent all-electron local-density band-structure calculations of the (GaAs) n (AlAs) n (001) superlattices (with n ≤ 3). We calculate ΔE v , by using the core levels — available uniquely from an all-electron approach—as reference energies. Since these are experimentally accessible quantities, a direct comparison with experiment is, in principle, possible. We find that ΔE v = 0.5 ± 0.05 eV, in very good agreement with recent experimental results (ΔE v = 0.45−0.55 eV). Calculated core-level shifts are also compared to experiment. These results, which are closely related to changes in the charge-density distribution at the interface, contribute to understanding the underlying mechanism of the band discontinuity.
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Massidda, S., Min, B.I., Freeman, A.J. (1988). Interface phenomena at semiconductor heterojunctions: Local-Density valence-band offset in GaAs/AlAs. 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_29
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DOI: https://doi.org/10.1007/978-94-009-3073-5_29
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