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 calculati...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.展开更多
基金Supported by the National Basic Research Program of China under Grant No. 2006CB921607the National Natural Science Foundation of China under Grant Nos. 60711120203, 60890193+1 种基金the Natural Science Foundation of Beijing City under Grant No. 1092007the Science and Technology Research Foundation for Colleges and Universities of Inner Mongolia Autonomous Region under Grant No. NJ09026
文摘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.
