Open AccessDoping of 3d Transition Metals o n Monolayer o f Graphene a nd Borophene
Author(s) -
Keshav Dev,
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Shruti Saxena,
Ankit Kumar Srivastava,
B. S. Bhadoria,
S. Sovan Kumar,
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Publication year - 2022
Publication title -
international journal of recent technology and engineering
Language(s) - English
Resource type - Journals
ISSN - 2277-3878
DOI - 10.35940/ijrte.e6691.0110522
Subject(s) - graphene , borophene , transition metal , materials science , doping , density functional theory , monolayer , nickel , cobalt , condensed matter physics , valence electron , density of states , electron , nanotechnology , chemistry , computational chemistry , physics , metallurgy , biochemistry , optoelectronics , quantum mechanics , catalysis
We Study the doping of various metallic 3d transition metal (TM) atoms like iron (Fe), Cobalt (Co), Copper (Cu) and Nickel (Ni) on monolayer of the borophene and graphene. These 2D layers show energy dispersion and metalloid properties because its band gap is very less or near to zero. We explored borophene is semi-metallic with the titled Dirac cone and graphene is semi metallic whose conduction and valence bands meets at Dirac cone. We analyzed the adsorption of 3d transition metal (TM) on the 2D layers through density functional theory (DFT) based calculations. In this paper, we observed the most suitable and acceptable adsorption site for each adatom, and calculated the binding energy per atom, density of states and magnetic moment of resulting borophene and graphene-adatom system. Here, we find that Nickel (Ni) is perfect as electron doping and iron (Fe) is the most effective for magnetically doped borophene. In the case of graphene we find that Co is most suitable for magnetically doping and Cu is best for electron doping.