A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2

作者：Sun, Lili; Zhou, Wei; Liu, Yanyu; Lu, Yilin; Liang, Yinghua; Wu, Ping^*

来源：Computational Materials Science, 2017, 126: 52-58.

DOI：10.1016/j.commatsci.2016.09.019

• Intrinsic defects
• Monolayer SnS2
• Density functional theory
• Electronic properties
• Magnetic properties

The effect of intrinsic defects on the structural, electronic and magnetic properties of monolayer SnS2 has been studied using density functional theory. Among the possible intrinsic defects, S vacancy is the most energetically favorable intrinsic defect under the Sn-rich condition, while S-on-Sn anti-site defect is most likely to form under the S-rich condition. Besides, S-on-Sn anti-site defect can realize p-type semiconductor behavior. Additionally, Sn vacancy, Sn-on-S anti-site and S adsorption on the top of S atom from the upper triple layer defects can induce magnetism, which originates mainly from the nearest-neighbor S atoms close to the Sn vacancy, Sn substitutional atom and S adatom, respectively. Moreover, the room temperature ferromagnetism is possible to be realized in monolayer SnS2 with S adsorption on the top of S atom from the upper triple layer defects. These predictions give a new path to explore monolayer SnS2-based magnetic nanomaterials.

• 出版日期2017-1
• 单位天津大学; 中国科学技术大学