Theoretical study of tunable magnetism of two-dimensional MnSe2 through strain, charge, and defect
- 15 February 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 33 (21), 215803
- https://doi.org/10.1088/1361-648x/abe64c
Abstract
Two-dimensional transition metal dichalcogenide MnSe2 (2D-MnSe2) with Curie temperature approximate to 300 K has a significant spintronic application on thin-film devices. We demonstrate theoretically a tunable magnetic transition of 2D-MnSe2 between anti-ferromagnetic (AFM) metal and ferromagnetic (FM) half metal as strain increasing. Mechanism of that transition involves a competition between d-p-d through-bond and d-d direct interaction in 2D-MnSe2. Hole doping is an alternative way to enhance the stability of FM coupling. Adsorption (including Li, Na, Cl and F) and vacancy (Mn and Se) studies confirm that the controllable magnetism of 2D-MnSe2 is related to both interaction competition and charge doping. Tensile strains can greatly amplify through-bond interaction and exchange parameters, resulting in a sharp increase of Curie temperature.Keywords
Funding Information
- Foundation for Innovative Research Groups of the National Natural Science Foundation of China (51621001)
- National Natural Science Foundation of China (12074126)
- Natural Science Foundation of Guangdong Province of China (2016A030312011)
- Fundamental Research Funds for the Central Universities (2020ZYGXZR076)
This publication has 56 references indexed in Scilit:
- Biaxial Compressive Strain Engineering in Graphene/Boron Nitride HeterostructuresScientific Reports, 2012
- Tensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2ACS Nano, 2012
- The electronic properties of grapheneReviews of Modern Physics, 2009
- Oxidation energies of transition metal oxides within theframeworkPhysical Review B, 2006
- Electric Field Effect in Atomically Thin Carbon FilmsScience, 2004
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Projector augmented-wave methodPhysical Review B, 1994
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964