First-principles study on the local vibrational modes of nitrogen-oxygen defects in silicon

摘要

In this paper we investigate the interaction of nitrogen and oxygen by means of local density functional theory. While nitrogen-pair-oxygen defects (N_2-O_m) have been studied in detail previously, the existence and role of nitrogen-oxygen defects containing only one nitrogen atom (N-O_n) is still controversial. Motivated by recent infrared absorption measurements, where several new absorption lines were observed, we present first-principles studies on the ground state configuration, binding energy and local vibrational modes of NO and NO_2. We suggest that the NO_2 defect gives rise to the experimentally observed lines at 1002, 973 and 855 cm~(-1).