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Unexpected strong magnetism of Cu doped single-layer MoS2 and its origin

Title
Unexpected strong magnetism of Cu doped single-layer MoS2 and its origin
Authors
Yun, WS[Yun, Won Seok]Lee, JD[Lee, J. D.]
DGIST Authors
Yun, WS[Yun, Won Seok]; Lee, JD[Lee, J. D.]
Issue Date
2014
Citation
Physical Chemistry Chemical Physics, 16(19), 8990-8996
Type
Article
Article Type
Article
ISSN
1463-9076
Abstract
The magnetism of the 3d transition-metal (TM) doped single-layer (1L) MoS2, where the Mo atom is partially replaced by the 3d TM atom, is investigated using the first-principles density functional calculations. In a series of 3d TM doped 1L-MoS2's, the induced spin polarizations are negligible for Sc, Ti, and Cr dopings, while the induced spin polarizations are confirmed for V, Mn, Fe, Co, Ni, Cu, and Zn dopings and the systems become magnetic. Especially, the Cu doped system shows unexpectedly strong magnetism although Cu is nonmagnetic in its bulk state. The driving force is found to be a strong hybridization between Cu 3d states and 3p states of neighboring S, which results in an extreme unbalanced spin-population in the spin-split impurity bands near the Fermi level. Finally, we also discuss further issues of the Cu induced magnetism of 1L-MoS2 such as investigation of additional charge states, the Cu doping at the S site instead of the Mo site, and the Cu adatom on the layer (i.e., 1L-MoS2). This journal is © the Partner Organisations 2014.
URI
http://hdl.handle.net/20.500.11750/2409
DOI
10.1039/c4cp00247d
Publisher
Royal Society of Chemistry
Files:
There are no files associated with this item.
Collection:
Emerging Materials ScienceLight and Matter Theory Laboratory1. Journal Articles


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