Electronic States at the Zigzag Edges of Graphene Terraces

dc.contributor.authorAlattas, Maha H.
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.institutionDepartment of Physics, University of Jeddah, Jeddah, 21589-80200, Saudi Arabia
dc.date.accessioned2019-11-28T06:15:17Z
dc.date.available2019-11-28T06:15:17Z
dc.date.issued2019-01-01
dc.description.abstractDensity functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.
dc.description.sponsorshipFruitful discussions with A. Oranskaia and H. Vovusha are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology(KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
dc.eprint.versionPost-print
dc.identifier.citationAlattas, M., & Schwingenschlögl, U. (2019). Electronic States at the Zigzag Edges of Graphene Terraces. Physica Status Solidi (RRL) – Rapid Research Letters, 1900513. doi:10.1002/pssr.201900513
dc.identifier.doi10.1002/pssr.201900513
dc.identifier.journalphysica status solidi (RRL) – Rapid Research Letters
dc.identifier.urihttp://hdl.handle.net/10754/660297
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.201900513
dc.rightsArchived with thanks to Physica Status Solidi - Rapid Research Letters
dc.rights.embargodate2020-01-01
dc.subjectelectronic states
dc.subjectgraphene multilayers
dc.subjectterminations
dc.subjectterrace edges
dc.titleElectronic States at the Zigzag Edges of Graphene Terraces
dc.typeArticle
display.details.left<span><h5>Embargo End Date</h5>2020-01-01<br><br><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0002-0389-7883&spc.sf=dc.date.issued&spc.sd=DESC">Alattas, Maha H.</a> <a href="https://orcid.org/0000-0002-0389-7883" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0003-4179-7231&spc.sf=dc.date.issued&spc.sd=DESC">Schwingenschlögl, Udo</a> <a href="https://orcid.org/0000-0003-4179-7231" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><br><h5>KAUST Department</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Computational Physics and Materials Science (CPMS),equals">Computational Physics and Materials Science (CPMS)</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Material Science and Engineering Program,equals">Material Science and Engineering Program</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Physical Science and Engineering (PSE) Division,equals">Physical Science and Engineering (PSE) Division</a><br><br><h5>Date</h5>2019-01-01</span>
display.details.right<span><h5>Abstract</h5>Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.<br><br><h5>Citation</h5>Alattas, M., & Schwingenschlögl, U. (2019). Electronic States at the Zigzag Edges of Graphene Terraces. Physica Status Solidi (RRL) – Rapid Research Letters, 1900513. doi:10.1002/pssr.201900513<br><br><h5>Acknowledgements</h5>Fruitful discussions with A. Oranskaia and H. Vovusha are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology(KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=Wiley,equals">Wiley</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=physica status solidi (RRL) – Rapid Research Letters,equals">physica status solidi (RRL) – Rapid Research Letters</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1002/pssr.201900513">10.1002/pssr.201900513</a><br><br><h5>Additional Links</h5>https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.201900513</span>
kaust.acknowledged.supportUnitSupercomputing Laboratory at KAUST
kaust.personAlattas, Maha Hassan Mohssen
kaust.personSchwingenschlögl, Udo
orcid.authorAlattas, Maha H.::0000-0002-0389-7883
orcid.authorSchwingenschlögl, Udo::0000-0003-4179-7231
orcid.id0000-0003-4179-7231
orcid.id0000-0002-0389-7883
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