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Title: Charge and magnetic states of Mn-, Fe-, and Co-doped monolayer MoS{sub 2}

First-principles calculations have been performed to investigate the electronic and magnetic properties of monolayer MoS{sub 2} substitutionally doped with Mn, Fe, and Co in possible charge states (q). We find that the Mn, Fe, and Co dopants substituting for a Mo atom in monolayer MoS{sub 2} (Mn@Mo, Fe@Mo, and Co@Mo) are all magnetic in their neutral and charge states except in the highest positive charge states. Mn@Mo, Fe@Mo, and Co@Mo have the same highest negative charge states of q=−2 for chemical potential of electron just below the conduction band minimum, which corresponds to the electron doping. In the q=−2 state, Mn@Mo has a much larger magnetic moment than its neutral state with the antiferromagnetic coupling between the Mn dopant and its neighboring S atoms maintained, while Fe@Mo and Co@Mo have equal or smaller magnetic moments than their neutral states. The possible charge states of Mn@Mo, Fe@Mo, and Co@Mo and the variation of the magnetic moments for different dopants and charge states are due to the change of the occupation and energy of the anti-bonding defect levels in the band gap. The rich magnetic properties of the neutral and charge states suggest possible realization of the substitutionally Mn-, Fe-, and Co-dopedmore » monolayer MoS{sub 2} as dilute magnetic semiconductors.« less
Authors:
 [1] ;  [2] ;  [2] ;  [1] ;  [2]
  1. State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22308557
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; BONDING; CHARGE STATES; COBALT ADDITIONS; COUPLING; DOPED MATERIALS; ELECTRONS; IRON ADDITIONS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIC SEMICONDUCTORS; MANGANESE ADDITIONS; MOLYBDENUM SULFIDES; POINT DEFECTS