First-principles virtual-crystal calculations of Al sub x Ga sub 1 minus x As disordered alloys and heterostructures: Band offsets and absolute alloy energies

Journal Article · Fri Feb 15 04:00:00 EST 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.4908· OSTI ID:5883542

Nelson, J S ^[1]; Wright, A F ^[2]; Fong, C Y ^[3]

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1. Semiconductor Physics Division-1143, Sandia National Laboratories, Albuquerque, New Mexico 87185 (USA)
2. Theoretical Physics Division-8341, Sandia National Laboratories, Livermore, California 94550 (USA)
3. Department of Physics, University of California, Davis, California 95616 (USA)

The results of first-principles virtual-crystal calculations of the band structures of Al{sub {ital x}}Ga{sub 1{minus}{ital x}}As disordered alloys and the valence- and conduction-band offsets of Al{sub {ital x}}Ga{sub 1{minus}{ital x}}As/GaAs (001) heterostructures are presented. We find that the variations of the band-edge states ({Gamma}{sub 15{ital v}}, {Gamma}{sub 1{ital c}}, {ital X}{sub 1{ital c}}, and {ital L}{sub 1{ital c}}) with alloying predicted by the virtual-crystal calculations are in good agreement with experiments and exhibit only a very small amount of optical bowing. We also find that, to a good approximation, both the valence- and conduction-band offsets vary linearly with composition.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 5883542
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:6; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALLOY SYSTEMS
ALUMINIUM ARSENIDES
ALUMINIUM COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
BAND THEORY
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
HETEROJUNCTIONS
JUNCTIONS
PNICTIDES
SEMICONDUCTOR JUNCTIONS
TERNARY ALLOY SYSTEMS