Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

TL;DR

This study uses density functional theory to analyze how embedding V and Nb atoms in defective graphene affects its magnetic properties and electronic behavior, revealing potential for spintronics and electronic applications.

Contribution

It provides a detailed first-principles analysis of the magnetic and electronic properties of V/Nb-embedded graphene with vacancies, highlighting their potential for advanced technologies.

Findings

Complete spin polarization in V/Nb embedded in graphene with vacancies

Identification of the origin of magnetism from 3d and p orbital interactions

Semiconducting behavior in the minority spin channel

Abstract

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of magnetism has been identified via interaction of 3d-states of embedded trnasition metal atom with p-states of inequivalent C atoms present in the vicinity of embedding site. Band structure analysis has been performed to address the semiconducting behavior of graphene in minority spin channel on embedding V/Nb atom. The isosurface plots also confirm the magnetic nature of present nanosystems. Our results reveal that these nanosystems have potential for futuristic applications such as spintronics, energy resources and high frequency transistors.