Unravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshes
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-12-02
Print Publication Date2017-02-08
Permanent link to this recordhttp://hdl.handle.net/10754/622914
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AbstractGraphene 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 versus hexagonal) as dictated by the number of covalent bonds formed between the 3d 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.
CitationFadlallah MM, Maarouf AA, Schwingenschlögl U, Eckern U (2016) Unravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshes. Journal of Physics: Condensed Matter 29: 055301. Available: http://dx.doi.org/10.1088/1361-648X/29/5/055301.
SponsorsWe acknowledge financial support by the Deutsche Forschungsgemeinschaft (through TRR 80). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).