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Journal of Nanotechnology
Volume 2017, Article ID 6987430, 6 pages
Research Article

Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN

Foundation Department, North China Institute of Science and Technology, Beijing 101601, China

Correspondence should be addressed to Lili Cai; moc.361@c4002ylil

Received 20 November 2016; Accepted 12 January 2017; Published 12 February 2017

Academic Editor: Yongxing Zhang

Copyright © 2017 Lili Cai and Cuiju Feng. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The effect of gallium vacancy () and nitrogen vacancy () defects on the electronic structure and optical properties of GaN using the generalized gradient approximation method within the density functional theory were investigated. The results show that the band gap increases in GaN with vacancy defects. Crystal parameters decrease in GaN with nitrogen vacancy (GaN:) and increase in GaN with gallium vacancy (GaN:). The Ga vacancy introduces defect levels at the top of the valence band, and the defect levels are contributed by N2p electron states. In addition, the energy band shifts to lower energy in GaN: and moves to higher energy in GaN:. The level splitting is observed in the N2p states of GaN: and Ga3d states of GaN:. New peaks appear in lower energy region of imaginary dielectric function in GaN: and GaN:. The main peak moves to higher energy slightly and the intensity decreases.