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Adsorption of magnetic transition metals on borophene: an ab initio study

Author

Listed:
  • Shalini Tomar

    (Bundelkhand University
    IIT Kanpur)

  • Priyank Rastogi

    (IIT Kanpur)

  • Bhagirath Singh Bhadoria

    (Bundelkhand University)

  • Somnath Bhowmick

    (IIT Kanpur)

  • Yogesh Singh Chauhan

    (IIT Kanpur)

  • Amit Agarwal

    (IIT Kanpur)

Abstract

We explore the doping strategy for adsorbing different metallic 3d transition-metal atoms (Fe, Co and Ni) on two different polymorphs of borophene monolayer: 2-Pmmn and 8-Pmmn borophene. Both have energy dispersion, with 2-Pmmn borophene being metallic in nature, and 8-Pmmn borophene being semi-metallic with a tilted Dirac cone like dispersion. Using density functional theory based calculations, we find the most suitable adsorption site for each adatom, and calculate the binding energy, binding energy per atom, charge transfer, density of states and magnetic moment of the resulting borophene-adatom system. We show that Ni is the most effective for electron doping for both the polymorphs. Additionally Fe is the most suitable to magnetically dope 8-Pmmn borophene, while Co is the best for magnetically doping 2-Pmmn borophene.

Suggested Citation

  • Shalini Tomar & Priyank Rastogi & Bhagirath Singh Bhadoria & Somnath Bhowmick & Yogesh Singh Chauhan & Amit Agarwal, 2018. "Adsorption of magnetic transition metals on borophene: an ab initio study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(3), pages 1-6, March.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:3:d:10.1140_epjb_e2018-80616-9
    DOI: 10.1140/epjb/e2018-80616-9
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    Solid State and Materials;

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