Abstract
The structural, electronic, and magnetic properties of V doped graphene were investigated using density functional theory. The formation energy calculation indicates that V doped graphene is stable and the V atoms are strongly hybridized with C atoms. The present study revealed that the bandgap of graphene is open in the presence of the V dopant. Moreover, the obtained magnetic moment and analysis of total density of states show that V doped graphene displays ferromagnetism. The calculated ferromagnetic transition temperature (Tc) value for a V concentration of 6.25% is 377 K. The findings are avenues to enhance the application of graphene for spintronics.
Highlights
Graphene is a novel nanomaterial with a single sheet of carbon atoms packed in a hexagonal lattice
The magnetic interaction between V atoms in doped graphene is studied by calculating the magnetic energy (ΔE), the total energy difference of ferromagnetic state ETot (FM), and anti-ferromagnetic state ETot (AFM) at the same impurity separation22 using the relation
We calculated ΔE for three possible impurity configurations: the first nearest neighbor configuration (N) in which two dopants are separated by distance (d) = 2.5358 Å, the second nearest neighbor configuration (NN) in which the two dopants are separated by d = 3.5959 Å, and the third nearest neighbor configuration (NNN) in which the two dopants are separated by d = 4.1663 Å
Summary
Graphene is a novel nanomaterial with a single sheet of carbon atoms packed in a hexagonal lattice. Since the first report of its synthesis via a “Scotch tape” method in 2004, graphene has emerged as one of the most active research fields in material science and condensed matter physics.. Since the first report of its synthesis via a “Scotch tape” method in 2004, graphene has emerged as one of the most active research fields in material science and condensed matter physics.1 This is due to its fascinating properties, such as high surface area, high thermal conductivity, fast charged carrier mobility, and strong Young’s modulus.. Among numerous attempts to open the bandgap of the pristine graphene, applications of the electric field, introducing strain, substitution doping with a transition metal such as Mn, Fe, Co, Ni, etc. The opening of the bandgap of pristine graphene resulting from V substitution was obtained
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