中文摘要：

Based on first principle calculations, a comprehensive study of substitutional oxygen defects in hexagonal silicon nitride(ˇ-Si3N4/ has been carried out. Firstly, it is found that substitutional oxygen is most likely to form clusters at three sites in Si3N4due to the intense attractive interaction between oxygen defects. Then, by using three analytical tools(trap energy, modified Bader analysis and charge density difference), we discuss the trap abilities of the three clusters. The result shows that each kind of cluster at the three specific sites presents very different abilities to trap charge carriers(electrons or holes): two of the three clusters can trap both kinds of charge carriers, confirming their amphoteric property; While the last remaining one is only able to trap hole carriers. Moreover, our studies reveal that the three clusters differ from each other in terms of endurance during the program/erase progress. Taking full account of capturing properties for the three oxygen clusters, including trap ability and endurance, we deem holes rather than electrons to be optimal to act as operational charge carriers for the oxygen defects in Si3N4-based charge trapping memories.

英文摘要：

Based on first principle calculations, a comprehensive study of substitutional oxygen defects in hexagonal silicon nitride （β-Si3N4） has been carried out. Firstly, it is found that substitutional oxygen is most likely to form clusters at three sites in Si3N4 due to the intense attractive interaction between oxygen defects. Then, by using three analytical tools （trap energy, modified Bader analysis and charge density difference）, we discuss the trap abilities of the three clusters. The result shows that each kind of cluster at the three specific sites presents very different abilities to trap charge carriers （electrons or holes）： two of the three clusters can trap both kinds of charge carriers, confirming their amphoteric property; While the last remaining one is only able to trap hole carriers. Moreover, our studies reveal that the three clusters differ from each other in terms of endurance during the program/erase progress. Taking full account of capturing properties for the three oxygen clusters, including trap ability and endurance, we deem holes rather than electrons to be optimal to act as operational charge carriers for the oxygen defects in Si3N4-based charge trapping memories.