Band gap opening in silicene on MgBr2(0001) induced by Li and Na

Handle URI:
http://hdl.handle.net/10754/563856
Title:
Band gap opening in silicene on MgBr2(0001) induced by Li and Na
Authors:
Zhu, Jiajie ( 0000-0002-1930-7884 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society (ACS)
Journal:
ACS Applied Materials & Interfaces
Issue Date:
12-Nov-2014
DOI:
10.1021/am5052697
Type:
Article
ISSN:
19448244
Sponsors:
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Jiajieen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T12:17:09Zen
dc.date.available2015-08-03T12:17:09Zen
dc.date.issued2014-11-12en
dc.identifier.issn19448244en
dc.identifier.doi10.1021/am5052697en
dc.identifier.urihttp://hdl.handle.net/10754/563856en
dc.description.abstractSilicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.en
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).en
dc.publisherAmerican Chemical Society (ACS)en
dc.subjectband gapen
dc.subjectdopingen
dc.subjectintercalationen
dc.subjectMgBr2en
dc.subjectsiliceneen
dc.titleBand gap opening in silicene on MgBr2(0001) induced by Li and Naen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalACS Applied Materials & Interfacesen
kaust.authorZhu, Jiajieen
kaust.authorSchwingenschlögl, Udoen
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