We show that hydrogen-induced magnetism in monolayer MoS2 is dictated by the hydrogen adsorption sites and concentration by using density functional theory calculations. Hydrogen adsorbed at the center of the hexagonal ring leads to an itinerant ferromagnetism at relatively high concentrations, whereas hydrogen adsorbed on sulfur leads to a flat-band ferromagnetism at a relatively low concentration. The electrons in the non-metallic flat-band ferromagnetism are equally distributed on hydrogen and nearby Mo and S atoms, in contrast to the non-magnetic case where they are concentrated on the nearby Mo atoms.
|Number of pages||5|
|Journal||Physica E: Low-Dimensional Systems and Nanostructures|
|Publication status||Published - 2018 Oct|
Bibliographical noteFunding Information:
This work was supported by the National Research Foundation of Korea (Project Nos. 2016R1D1A1A09917003 and 2016R1D1A1B03931144 ).
© 2018 Elsevier B.V.
- DFT calculations
- Hydrogen adsorption
- Monolayer MoS
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics