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Influence of Mg doping on the electronic structure and optical properties of GaN

Y. DU1,2, B. CHANG1, J. ZHANG1,* , H. WANG1,3, B. LI1, M. WANG3

Affiliation

  1. Institute of Electronic Engineering and Opto-Electric Technology, NJUST, Nanjing 210094, China
  2. Department of Physics, Institute of Bingzhou, Bingzhou, Shandong 256603, China
  3. School of Physics, Ludong University, Yantai 264025, China

Abstract

The band structure, density of states and E-Mulliken population of wurtzite GaN are calculated systematically before and after Mg doping by using the first-principles plane-wave pseudopotential method, based on the density function theory. The dielectric function, refractive index, absorption spectra, reflective spectra and optical conductivity of wurtzite GaN are analyzed and compared before and after Mg doping. The results show that the Fermi level of GaN comes into the valence band, the density of states shift towards higher energy area, carrier concentration increases significantly; the change of GaN to p-type is achieved after Mg doping. The Mg doping is found to weaken the covalent bond around, and enhance the ionicity and decrease the system stability. It is found that the influence of Mg doping to the optical properties of GaN is greater in visible light area (1.7 ~ 3.1 eV) than in high-energy area. The doping increases static dielectric constant, and enhances photoconductivity..

Keywords

First-principles, Wurtzite GaN, Electronic structure, Optical properties.

Citation

Y. DU, B. CHANG, J. ZHANG, H. WANG, B. LI, M. WANG, Influence of Mg doping on the electronic structure and optical properties of GaN, Optoelectronics and Advanced Materials - Rapid Communications, 5, 10, October 2011, pp.1050-1055 (2011).

Submitted at: Aug. 21, 2011

Accepted at: Oct. 20, 2011