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 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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 055301 |
| Journal | Journal of Physics: Condensed Matter |
| Volume | 29 |
| Issue number | 5 |
| DOIs | |
| State | Published - Dec 2 2016 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: We 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).