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First-Principles Study on Native Defect Complexes in InN
Authors:ZHAO Feng-Qi SHI Jun-Jie YANG Mao
Affiliation:1.State Key Laboratory for Mesoscopic Physics, and Department of Physics,; Peking University, Beijing 100871, China;2.College of Physics and Electron Information, Inner Mongolia Normal University, Hohhot 010022, China
Abstract:
We present first-principles calculations of the formation energy of different native defects and their complexes in wurtzite InN using density-functional theory and the pseudopotential plane-wave method. Our calculations are aimed in the three cases: N/In =1, N/In>1 (N-rich), and N/In<1 (In-rich). Our results indicate that the antisite defect has the lowest formation energy under N/In =1. The formation energy of nitrogen interstitial (nitrogen vacancy) defect is significantly low under the N-rich (In-rich) condition. Thus the antisite defect is an important defect if N/In=1,and the nitrogen interstitial (nitrogen vacancy) defect is a vital defect under the N-rich (In-rich) condition. The atomic site relaxation around the nitrogen interstitial and vacancy is investigated. Our calculations show that the nitrogen vacancy cannot be observed although it is one of the most important defects in InN. Our results are confirmed by experiments.
Keywords:density-functional theory   native defect complexes   formation energy
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