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

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. (c) 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

The study using density functional theory revealed that V-doped graphene is stable, has an open bandgap, and exhibits ferromagnetism. The calculated ferromagnetic transition temperature for a V concentration of 6.25% is 377 K, indicating potential for enhanced application of graphene in spintronics.