Unravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshes

TL;DR

This study uses first principles calculations to explore how pore shape and metal doping influence the magnetic and electronic properties of graphene nanomeshes, highlighting their potential in spintronics and sensing.

Contribution

It reveals the dependence of magnetic behavior on pore geometry and identifies specific metal-doped GNMs suitable for spintronic applications.

Findings

Magnetic behavior varies with pore shape and metal type.

Cr and V doping in trigonal GNMs are promising for spintronics.

Fe-doped GNMs' magnetic properties align with experiments.

Abstract

Graphene nanomeshes (GNMs), formed by creating a superlattice of pores in graphene, possess rich physical and chemical properties. Many of these properties are determined by the pore geometry. In this work, we use first principles calculations to study the magnetic and electronic properties of metal-doped nitrogen-passivated GNMs. We find that the magnetic behaviour is dependent on the pore shape (trigonal vs. hexagonal) as dictated by the number of covalent bonds formed between the 3$d$ metal and the passivating N atoms. We also find that Cr and V doped trigonal-pore GNMs, and Ti doped GNMs are the most favourable for spintronic applications. The calculated magnetic properties of Fe-doped GNMs compare well with recent experimental observations. The studied systems are useful as spin filters and chemical sensors.