Doping of 3d-Transition Metals on Monolayer of Graphene and Borophene
Keshav Dev1, Swasti Saxena2, Ankit K Srivastava3, B.S Bhadoria4, Suneel Kumar5
1Keshav Dev*, Department of Physics, Raghuveer Singh Government Degree College, Lalitpur (U.P), India.
2Swasti Saxena, Department of Applied Physics, Sardar Vallabhbhai National Institute of Technology, Surat (Gujarat), India.
3Ankit K Srivastava, School of Science, Indrashil University, Mehsana, Gandhinagar (Gujarat), India.
4B.S Bhadoria, Department of Physics, Bundelkhand University, Jhansi (Uttar Pradesh), India.
5Suneel Kumar, Department of Chemistry, Lohia Government College, Churu, (Rajasthan), India.
Manuscript received on December 12, 2021. | Revised Manuscript received on December 20, 2021. | Manuscript published on January 30, 2022. | PP: 41-47 | Volume-10 Issue-5, January 2022. | Retrieval Number: 100.1/ijrte.E66910110522 | DOI: 10.35940/ijrte.E6691.0110522
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Abstract: 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.
Keywords: Borophene, Density Functional Theory (DFT), Graphene, Transition metal.
Scope of the Article: Computer Science and Engineering.