First-Principle Study on the Identification of Nitrogen-Oxygen Defect Domplexes in Silicon

Abstract

Local density functional theory is used to investigate the interaction of nitrogen with oxygen in Cz-Si. The binding energy of O with N2 and the positions of four local vibrational modes of the N2O center are in good agreement with experiment. The N2O2 defect is the most common nitrogen-oxygen defect after N2O and we suggest that the experimentally observed lines at 1018 and 810 cm−1 are due to this defect. The concentrations of these defects are greater than those of oxygen dimers at temperatures around 650{degree sign}C. Furthermore these defects could be nuclei for oxygen precipitates in nitrogen doped Cz-Si. Neither NO nor NO2 play any significant role.