A first-principle investigation of the oxygen defects in Si3N4-based charge trapping memories

• Published in: 半导体学报：英文版 no. 1; pp. 40 - 45
• Main Author: 罗京 卢金龙 赵宏鹏 代月花 刘琦 杨金 蒋先伟 许会芳
• Format: Journal Article
• Language: English
• Published: 2014
• Subjects: 基础; 捕获; 捕集能力; 氧缺陷; 氮化矽; 电荷载体; 第一原理计算; 第一性原理
• ISSN: 1674-4926
• DOI: 10.1088/1674-4926/35/1/014004

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.