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Journal of Nanomaterials
Volume 2015, Article ID 582186, 5 pages
Research Article

Density Functional Theory Study on Defect Feature of AsGaGaAs in Gallium Arsenide

Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China

Received 1 September 2014; Accepted 12 January 2015

Academic Editor: Meiyong Liao

Copyright © 2015 Deming Ma et al. 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.


We investigate the defect feature of defect in gallium arsenide clusters in detail by using first-principles calculations based on the density functional theory (DFT). Our calculations reveal that the lowest donor level of defect on the gallium arsenide crystal surface is 0.85 eV below the conduction band minimum, while the lowest donor level of the defect inside the gallium arsenide bulk is 0.83 eV below the bottom of the conduction band, consistent with gallium arsenide EL2 defect level of experimental value (Ec-0.82 eV). This suggests that defect is one of the possible gallium arsenide EL2 deep-level defects. Moreover, our results also indicate that the formation energies of internal and surface defects are predicted to be around 2.36 eV and 5.54 eV, respectively. This implies that formation of defect within the crystal is easier than that of surface. Our results offer assistance in discussing the structure of gallium arsenide deep-level defect and its effect on the material.