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dc.contributor.authorFadlallah, Mohamed M.
dc.contributor.authorMaarouf, Ahmed A.
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorEckern, Ulrich
dc.date.accessioned2017-02-15T08:32:16Z
dc.date.available2017-02-15T08:32:16Z
dc.date.issued2016-12-02
dc.identifier.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.
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.doi10.1088/1361-648X/29/5/055301
dc.identifier.urihttp://hdl.handle.net/10754/622914
dc.description.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.
dc.description.sponsorshipWe 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).
dc.publisherIOP Publishing
dc.relation.urlhttp://iopscience.iop.org/article/10.1088/1361-648X/29/5/055301
dc.subjectgraphene
dc.subjectnanomesh
dc.subjectdoping
dc.subjectmagnetic and electronic properties
dc.subjectdensity functional theory
dc.titleUnravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshes
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Physics: Condensed Matter
dc.contributor.institutionInstitute of Physics, University of Augsburg, 86135 Augsburg, Germany
dc.contributor.institutionCenter for Fundamental Physics, Zewail City of Science and Technology, Giza 12588, Egypt
dc.contributor.institutionPhysics Department, Faculty of Science, Benha University, Benha, Egypt
dc.contributor.institutionEgypt Nanotechnology Center & Department of Physics, Faculty of Science, Cairo University, Giza 12613, Egypt
dc.identifier.arxividarXiv:1611.02855
kaust.personSchwingenschlögl, Udo
dc.date.published-online2016-12-02
dc.date.published-print2017-02-08


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