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Title: Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal Al{sub x}Ga{sub 1−x}P and Al{sub x}Ga{sub 1−x}As alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu 514-8507 (Japan)
  2. Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)
Publication Date:
OSTI Identifier:
22261639
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; ALUMINIUM ARSENIDES; ALUMINIUM PHOSPHIDES; DENSITY FUNCTIONAL METHOD; EXCITED STATES; GALLIUM PHOSPHIDES; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; ZINC SULFIDES