First principles investigation of structural, electronic, and room temperature ferromagnetism in V doped hexagonal pristine graphene

摘要

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 (T c ) value for a V concentration of 6.25% is 377?K. The findings are avenues to enhance the application of graphene for spintronics.