First principles prediction of the magnetic properties of Fe-X6 (X = S, C, N, O, F) doped monolayer MoS2
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/325401
MetadataShow full item record
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.
PublisherNature Publishing Group
PubMed Central IDPMC3913919
The following license files are associated with this item:
Except where otherwise noted, this item's license is described as This work is licensed under a Creative Commons Attribution 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by/3.0/
- Magnetism by interfacial hybridization and p-type doping of MoS(2) in Fe(4)N/MoS(2) superlattices: a first-principles study.
- Authors: Feng N, Mi W, Cheng Y, Guo Z, Schwingenschlögl U, Bai H
- Issue date: 2014 Mar 26
- Ferromagnetism in Transitional Metal-Doped MoS2 Monolayer.
- Authors: Fan XL, An YR, Guo WJ
- Issue date: 2016 Dec
- A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers.
- Authors: Zheng H, Zhang J, Yang B, Du X, Yan Y
- Issue date: 2015 Jul 7
- Doping of rhenium disulfide monolayers: a systematic first principles study.
- Authors: Çakır D, Sahin H, Peeters FM
- Issue date: 2014 Aug 21
- Au cluster adsorption on perfect and defective MoS<sub>2</sub> monolayers: structural and electronic properties.
- Authors: Ju W, Li T, Su X, Li H, Li X, Ma D
- Issue date: 2017 Aug 9