A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2
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- 作者：Lili Suna ; Wei Zhoua ; Yanyu Liua ; Yilin Lua ; Yinghua Liangb ; Ping Wua ; pingwu@tju.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Intrinsic defects ; Monolayer SnS2 ; Density functional theory ; Electronic properties ; Magnetic properties
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：52-58
- 全文大小：1981 K
文摘
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The S vacancy defect is most likely to form under the Sn-rich conditions.
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The S-on-Sn anti-site defect is most likely to form under the S-rich conditions.
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The S-on-Sn anti-site in monolayer SnS2 can realize p-type semiconductor behavior.
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The Sn vacancy, Sn-on-S anti-site and S adsorption defects can induce magnetism.
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The room temperature ferromagnetism is available in S adsorption structure.