Ab initio study of electronic and magnetic properties in Ni-doped WS{sub 2} monolayer

Journal Article · Mon Aug 15 00:00:00 EDT 2016 · AIP Advances

DOI:https://doi.org/10.1063/1.4961468· OSTI ID:22611402

Luo, Min ^[1]; Hao, Shen Yu ^[2]; Ling, Yin Tai ^[2]

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1. Department of Electronic Engineering, Shang Hai Jian Qiao University, Shanghai 201306 (China)
2. Key Laboratory of Polar Materials and Devices, East China Normal University, Shanghai 200241 (China)

The magnetic properties of Ni-doped WS{sub 2} monolayer are investigated using first-principles method. The results indicate that both one-Ni-doped and the nearest two-Ni-doped systems are magnetic. The p-d hybridization between the Ni atom and its neighboring S atoms results in the ferromagnetic interaction of the Ni-doped WS{sub 2} monolayer. The antiferromagnetic coupling is observed with increasing Ni-Ni distance which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method. Our studies show that the nearest two Ni-doped WS{sub 2} monolayers to be candidates for two-dimensional transition-metal nanosheets. Moreover, we discussed the differences in the formation energy between W-rich and S-rich conditions. Our results also predict that it would be easier to incorporate Ni atoms into a S-rich WS{sub 2} monolayer in the experiment.

• OSTI ID: 22611402
• Journal Information: AIP Advances, Vol. 6, Issue 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIFERROMAGNETISM
COMPUTERIZED SIMULATION
COUPLING
DOPED MATERIALS
ELECTRICAL PROPERTIES
FORMATION HEAT
IMPURITIES
INTERACTIONS
MAGNETIC PROPERTIES
MONTE CARLO METHOD
NANOSTRUCTURES
NICKEL ADDITIONS
TRANSITION ELEMENTS
TUNGSTEN SULFIDES
TWO-DIMENSIONAL CALCULATIONS
TWO-DIMENSIONAL SYSTEMS