First principles prediction of the magnetic properties of Fe-X6 (X = S, C, N, O, F) doped monolayer MoS2
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Nanofabrication Core Lab
Physical Science and Engineering (PSE) Division
Online Publication Date2014-02-05
Print Publication Date2015-05
Permanent link to this recordhttp://hdl.handle.net/10754/325401
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AbstractUsing 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 MoS 2, 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-F 6 substituions make the system display half-metallic properties, Fe-C 6 and Fe-N 6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O 6 doped monolayer MoS 2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21...? 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.
CitationFeng N, Mi W, Cheng Y, Guo Z, Schwingenschlögl U, et al. (2014) First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2. Sci Rep 4. doi:10.1038/srep03987.
PubMed Central IDPMC3913919
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