Quasiparticle band offset at the (001) interface and band gaps in ultrathin superlattices of GaAs-AlAs heterojunctions

Journal Article · Tue May 15 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.10058· OSTI ID:6817137

Zhang, S B; Cohen, M L; Louie, S G; Tomanek, D ^[1]; Hybertsen, M S ^[2]

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1. Department of Physics, University of California, Berkeley, Berkeley, California 94720 (USA) Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA (USA)
2. AT T Bell Laboratories, 600 Mountain Avenue, Murray Hill, NJ (USA)

A newly developed first-principles quasiparticle theory is used to calculate the band offset at the (001) interface and band gaps in 1{times}1 and 2{times}2 superlattices of GaAs-AlAs heterojunctions. We find a sizable many-body contribution to the valence-band offset which is dominated by the many-body corrections to bulk GaAs and AlAs quasiparticle energies. The resultant offset {Delta}{ital E}{sub {ital v}}=0.53{plus minus}0.05 eV is in good agreement with the recent experimental values of 0.50--0.56 eV. Our calculated direct band gaps for ultrathin superlattices are also in good agreement with experiment. The {ital X}{sub 1{ital c}}-derived state at point {bar {Gamma}}, is however, above the {Gamma}{sub 1{ital c}}-derived state for both the 1{times}1 and 2{times}2 lattices, contrary to results obtained under the virtual-crystal approximation (a limiting case for the Kronig-Penny model) and some previous local-density-approximation (corrected) calculations. The differences are explained in terms of atomic-scale localizations and many-body effects. Oscillator strengths and the effects of disorder on the spectra are discussed.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6817137
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:14; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALUMINIUM ARSENIDES
ALUMINIUM COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
BAND THEORY
ENERGY
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
HETEROJUNCTIONS
INTERFACES
JUNCTIONS
LUMINESCENCE
OPTICAL PROPERTIES
ORDER PARAMETERS
OSCILLATOR STRENGTHS
PHOTOLUMINESCENCE
PHYSICAL PROPERTIES
PNICTIDES
QUASI PARTICLES
SELF-ENERGY
SEMICONDUCTOR JUNCTIONS
SUPERLATTICES
TRANSPORT THEORY
VALENCE