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

Shalini Tomar, Priyank Rastogi (), Bhagirath Singh Bhadoria, Somnath Bhowmick, Yogesh Singh Chauhan and Amit Agarwal
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Shalini Tomar: Bundelkhand University
Priyank Rastogi: IIT Kanpur
Bhagirath Singh Bhadoria: Bundelkhand University
Somnath Bhowmick: IIT Kanpur
Yogesh Singh Chauhan: IIT Kanpur
Amit Agarwal: IIT Kanpur

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 3, 1-6

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-80616-9

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