Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 408, Issue -, Pages 121-126Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2016.02.014
Keywords
Blue phosphorene; Magnetism; First-principles; Doping
Funding
- National Natural Science Foundation of China [11174104, 11104248]
- International Collaborative Research Program of China [2011DFR01060]
- National Fund for Fostering Talents of Basic Science [J1103202]
- High Performance Computing Center of Jilin University, China
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Using first-principles calculations, we study the geometrical structure, electronic structure and magnetic properties of substitutionally doped blue phosphorene with a series of nonmetallic atoms, including F, Cl, B, N, C, Si and O. The calculated formation energies and molecular dynamics simulations indicate that F, Cl, B, N, C, Si and O doped blue phosphorene are stable. Moreover, the substitutional doping of F, Cl, B and N cannot induce the magnetism in blue phosphorene due to the saturation or pairing of the valence electron of dopant and its neighboring P atoms. In contrast, ground states of C, Si and O doped blue phosphorene are spin-polarized and the magnetic moments induced by a doping atom are all 1.0 LIB, which is attributed to the appearance of an unpaired valence electron of C and Si and the formation of a nonbonding 3p electron of a neighboring P atom around O. Furthermore, the magnetic coupling between the moments induced by two C, Si and O are found to be long-range anti-ferromagnetic and the origin of the coupling can be attributed to the p-p hybridization interaction involving polarized electrons. (C) 2016 Elsevier B.V. All rights reserved.
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