A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2
A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2
复制标题
单层SnS2本征缺陷引起的磁性起源的第一性原理研究
DOI：
10.1016/j.commatsci.2016.09.019
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发表时间：
2017
影响因子：
3.3
通讯作者：
Wu Ping
中科院分区：
文献类型：
--
作者：
Sun Lili;Zhou Wei;Liu Yanyu;Lu Yilin;Liang Yinghua;Wu Ping
The effect of intrinsic defects on the structural, electronic and magnetic properties of monolayer SnS2has 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 SnS2with 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.
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