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Graphene nanomeshes (GNMs), formed by creating a superlattice of pores ingraphene, possess rich physical and chemical properties. Many of theseproperties are determined by the pore geometry. In this work, we use firstprinciples calculations to study the magnetic and electronic properties ofmetal-doped nitrogen-passivated GNMs. We find that the magnetic behaviour isdependent on the pore shape (trigonal vs. hexagonal) as dictated by the numberof covalent bonds formed between the 3$d$ metal and the passivating N atoms. Wealso find that Cr and V doped trigonal-pore GNMs, and Ti doped GNMs are themost favourable for spintronic applications. The calculated magnetic propertiesof Fe-doped GNMs compare well with recent experimental observations. Thestudied systems are useful as spin filters and chemical sensors.

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