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), Vol. 41:14; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

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