Surface & Interface Modeling
for Emerging Nanomaterials and Devices

Magnetism in molybdenum disulphide monolayer with sulfur substituted by 3d transition metals

Chuanyu Zhao1, Chuanhong Jin2, Jianlan Wu1 and Wei Ji3

1 Department of Physics, Zhejiang University, Hangzhou, Zhejiang 310027, China
2 State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, China
3 Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials and Micro-Nano Devices, Renmin University of China, Beijing 100872, China

DOI:10.1063/1.4964797    Publication Date: Oct. 14, 2016


With sulfur partially substituted by 3d transition metals, magnetism in a molybdenum disulphide monolayer is investigated comprehensively by the calculation of a spin-polarized density functional theory. The magnetic moment induced by a single defect is found to be equal to the absolute value of the magnetic moment of this defect atom subtracted by two Bohr magnetons. A detailed analysis on the locally projected density of states demonstrates that the underlying mechanism can be qualitatively interpreted in a simple ionic scenario. Subsequently, quasi one-dimensional superlattices of defects are built for the exploration of long range magnetic orders. Among four candidates of chromium and copper superlattices for high temperature dilute magnetic semiconductors (DMSs), a particular chromium superlattice holds the promise of a room temperature DMS against the change of the on-site Coulomb interaction.


View: J. Appl. Phys.  120, 144305 (2016)    

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