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

Handle URI:
http://hdl.handle.net/10754/622914
Title:
Unravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshes
Authors:
Fadlallah, Mohamed M.; Maarouf, Ahmed A.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Eckern, Ulrich
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Fadlallah 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.
Publisher:
IOP Publishing
Journal:
Journal of Physics: Condensed Matter
Issue Date:
2-Dec-2016
DOI:
10.1088/1361-648X/29/5/055301
Type:
Article
ISSN:
0953-8984; 1361-648X
Sponsors:
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).
Additional Links:
http://iopscience.iop.org/article/10.1088/1361-648X/29/5/055301
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorFadlallah, Mohamed M.en
dc.contributor.authorMaarouf, Ahmed A.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorEckern, Ulrichen
dc.date.accessioned2017-02-15T08:32:16Z-
dc.date.available2017-02-15T08:32:16Z-
dc.date.issued2016-12-02en
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.en
dc.identifier.issn0953-8984en
dc.identifier.issn1361-648Xen
dc.identifier.doi10.1088/1361-648X/29/5/055301en
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.en
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).en
dc.publisherIOP Publishingen
dc.relation.urlhttp://iopscience.iop.org/article/10.1088/1361-648X/29/5/055301en
dc.subjectgrapheneen
dc.subjectnanomeshen
dc.subjectdopingen
dc.subjectmagnetic and electronic propertiesen
dc.subjectdensity functional theoryen
dc.titleUnravelling the interplay of geometrical, magnetic and electronic properties of metal-doped graphene nanomeshesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Physics: Condensed Matteren
dc.contributor.institutionInstitute of Physics, University of Augsburg, 86135 Augsburg, Germanyen
dc.contributor.institutionCenter for Fundamental Physics, Zewail City of Science and Technology, Giza 12588, Egypten
dc.contributor.institutionPhysics Department, Faculty of Science, Benha University, Benha, Egypten
dc.contributor.institutionEgypt Nanotechnology Center & Department of Physics, Faculty of Science, Cairo University, Giza 12613, Egypten
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.