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Title: Electronic and magnetic properties of nonmetal atoms adsorbed ReS{sub 2} monolayers

The stable configurations and electronic and magnetic properties of nonmetal atoms (H, N, P, O, S, F, and Cl) adsorbed ReS{sub 2} monolayers have been investigated by first-principles calculations. It is found that H, O, S, F, and Cl prefer to occupy the peak sites of S atoms, while both N and P atoms favor the valley sites of S atoms. The ReS{sub 2} sheet exhibits a good adsorption capability to nonmetal atoms. The reconstruction of the surface is pronounced in N- and P-adsorbed ReS{sub 2} monolayers. In H-adsorbed case, the Fermi level is pulled into the conduction band, which results in the semiconductor-metal transition. The same magnetic moment of 1μ{sub B} is found in the N-, P-, F-, and Cl-adsorbed ReS{sub 2} monolayers, while the mechanisms of forming magnetic moment for N (P)- and F (Cl)-adsorbed cases are different. In addition, the spatial extensions of spin density in P-, F-, and Cl-adsorbed cases are larger than that in N-adsorbed case, which is more suitable to achieve long-range magnetic coupling interaction at low defect concentrations. Our results provide insight for achieving metal-free magnetism and a tunable band gap for various electronic and spintronic devices based on ReS{sub 2}.
Authors:
 [1] ;  [1] ;  [2]
  1. National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22494730
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABUNDANCE; ADSORPTION; CHLORINE; FERMI LEVEL; FLUORINE; HYDROGEN; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; METALS; NITROGEN; OXYGEN; PHOSPHORUS; RHENIUM SULFIDES; SEMICONDUCTOR MATERIALS; SPIN; SULFUR; SURFACES