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Proceedings Paper

Electronic structure and the optical properties of GaN (0001) surface from first-principles study
Author(s): Hua-xiong Zhao; Zhi-you Guo; Kun Zeng; Xiao-qi Gao
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Paper Abstract

The geometrical structure of GaN (0001) surfaces supercell of GaN was optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT) .Electronic structure, Density of states , band structure and optical properties were calculated and discussed in detail.Geometry optimization indicates that largest atomic relaxation occurs to metal atoms(Ga) in surface layers where all atoms are displaced inward,and the interlayer distances vary large, total polarization strength is strong. The band gap of GaN (0001) surface is obviously narrower than that of GaN, the luminescence spectra shift red.The two aspects go against making high efficiency white-light LED.This paper provides theoretical foundation of GaN (0001) surface and the direction fo making high efficiency white-light LED form first-principles calculation.

Paper Details

Date Published: 13 October 2009
PDF: 6 pages
Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 75181B (13 October 2009); doi: 10.1117/12.841130
Show Author Affiliations
Hua-xiong Zhao, South China Normal Univ. (China)
Zhi-you Guo, South China Normal Univ. (China)
Kun Zeng, South China Normal Univ. (China)
Xiao-qi Gao, South China Normal Univ. (China)


Published in SPIE Proceedings Vol. 7518:
Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies
Michael Grätzel; Hiroshi Amano; Chin Hsin Chen; Changqing Chen; Peng Wang, Editor(s)

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