Affiliation:
1. Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China
Abstract
We investigate the defect feature ofAsGaGaAsdefect 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 ofAsGaGaAsdefect on the gallium arsenide crystal surface is 0.85 eV below the conduction band minimum, while the lowest donor level of theAsGaGaAsdefect 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 thatAsGaGaAsdefect is one of the possible gallium arsenide EL2 deep-level defects. Moreover, our results also indicate that the formation energies of internalAsGaGaAsand surfaceAsGaGaAsdefects are predicted to be around 2.36 eV and 5.54 eV, respectively. This implies that formation ofAsGaGaAsdefect 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.
Funder
National Natural Science Foundation of China
Subject
General Materials Science