Electronic structures and optical properties of GaN and ZnO nanowires from first principles

Electronic structures and optical properties of GaN and ZnO nanowires with diameters of ~1 nm are investigated using the highly precise all-electron full-potential linearized augmented plane-wave (FLAPW) method. The calculated results demonstrate that the band gap energy of both passivated and unpas...

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Bibliographic Details
Published in:Journal of physics. Conference series 2008-03, Vol.100 (5), p.052056
Main Authors: Akiyama, T, Freeman, A J, Nakamura, K, Ito, T
Format: Article
Language:English
Subjects:
Anisotropy
Dielectric strength
Dipoles
Electron states
Energy gap
First principles
Gallium nitrides
Mathematical analysis
Nanowires
Optical properties
Physics
Quantum confinement
Zinc oxide
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Summary:Electronic structures and optical properties of GaN and ZnO nanowires with diameters of ~1 nm are investigated using the highly precise all-electron full-potential linearized augmented plane-wave (FLAPW) method. The calculated results demonstrate that the band gap energy of both passivated and unpassivated nanowires becomes large compared with the calculated bulk energy gap due to quantum confinement effects. Furthermore, the calculated imaginary part of their dielectric functions exhibit strong anisotropy and there are several side peaks near the absorption edge caused by valence electronic states around the highest-occupied band involved in the large dipole matrix elements. These results demonstrate that we have a firm theoretical framework to predict microscopic properties of semiconductor nanowires.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/100/5/052056