文章基本信息

标题：First Principles Prediction of the Magnetic Properties of Fe-X₆ (X = S, C, N, O, F) Doped Monolayer MoS₂
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作者：Nan Feng ; Wenbo Mi ; Yingchun Cheng 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep03987
出版社：Springer Nature
摘要：Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe- X ₆ clusters ( X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS₂, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F₆ substituions make the system display half-metallic properties, Fe-C₆ and Fe-N₆ substitutions lead to a spin gapless semiconducting behavior, and Fe-O₆ doped monolayer MoS₂ is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 μ_B are obtained for X = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.