Structural and electronic properties of AlN, GaN and InN, and band offsets at AlN/GaN (10{bar 1}0) and (0001) interfaces
- Univ. di Cagliari (Italy)
- Rutgers, The State Univ. of New Jersey, Piscataway, NJ (United States). Dept. of Physics and Astronomy
Ab initio local-density-functional calculations are presented for bulk AlN, GaN, and InN in the wurtzite, zincblende, and rocksalt structures. Structural transition pressures and deformation potentials of electronic gaps are investigated. In addition, the authors study the band offset at the polar (0001) and non-polar (10{bar 1}0) AlN/GaN interfaces. Within AlN-on-GaN epitaxial conditions, they obtain valence-band offset values close to 0.7 eV for both interfaces. From the macroscopic field appearing along the growth direction of the polar interface (tentatively attributed to AlN macroscopic polarization), an estimate of the macroscopic dielectric constant of GaN is extracted. All calculations employed conjugate-gradient total-energy minimizations, ultrasoft pseudopotentials, and plane waves at 25 Ryd cutoff.
- OSTI ID:
- 394998
- Report Number(s):
- CONF-951155--; ISBN 1-55899-298-7
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
42 ENGINEERING
ALUMINIUM NITRIDES
BAND THEORY
COMPOSITE MATERIALS
CRYSTAL STRUCTURE
DIELECTRIC PROPERTIES
ELECTRONIC EQUIPMENT
ENERGY GAP
ENERGY LEVELS
GALLIUM NITRIDES
INDIUM NITRIDES
INTERFACES
LATTICE PARAMETERS
MATHEMATICAL MODELS
ORIENTATION
POTENTIALS
SEMICONDUCTOR MATERIALS
VALENCE