Eur. Phys. J. B (2018) 91: 51
https://doi.org/10.1140/epjb/e2018-80616-9

Regular Article

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

¹ Department of Physics, Bundelkhand University, Jhansi 284128, India
² Department of Electrical Engineering, IIT Kanpur, Kanpur 208016, India
³ Department of Material Science, IIT Kanpur, Kanpur 208016, India
⁴ Department of Physics, IIT Kanpur, Kanpur 208016, India

^a e-mail: priyaank@iitk.ac.in

Received: 27 October 2017
Received in final form: 25 December 2017
Published online: 26 March 2018

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.