Abstract
We present a theoretical study of the zone-center optical phonons in wurtzite AlxGa1−xN alloys over the whole compositional range from pure GaN to pure AlN. The phonon modes are broadened upon alloying and their frequencies display a blue shift with increasing Al concentration. The E2 and E1(TO) modes display a two-mode like behavior and do not preserve a well-defined symmetry in the alloy but rather are mixed and have a large broadening. The LO modes, instead, display a one-mode behavior and have a well-defined symmetry, small broadening, and a pronounced dependence of the frequency upon alloy composition. Therefore, we propose them as the best candidates for the compositional characterization of these materials.
Keywords
Wurtzite crystal structurePhononAlloyCondensed matter physicsMaterials scienceAb initio quantum chemistry methodsAb initioWide-bandgap semiconductorSymmetry (geometry)ChemistryOptoelectronicsPhysicsMetallurgyMolecule
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Publication Info
- Year
- 2000
- Type
- article
- Volume
- 76
- Issue
- 15
- Pages
- 2101-2103
- Citations
- 21
- Access
- Closed
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Cite This
Claudia Bungaro,
Stefano de Gironcoli
(2000).
<i>Ab initio</i> study of phonons in wurtzite AlxGa1−xN alloys.
Applied Physics Letters
, 76
(15)
, 2101-2103.
https://doi.org/10.1063/1.126268
Identifiers
- DOI
- 10.1063/1.126268