Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations
- Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu 514-8507 (Japan)
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)
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.
- OSTI ID:
- 22261639
- Journal Information:
- Applied Physics Letters, Vol. 104, Issue 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quasiparticle band structure of thirteen semiconductors and insulators
Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO