Ab Initio Study of the Electronic Properties and Thermodynamic Stability of Supported and Functionalized Two-Dimensional Sn Films

Simple item page
dc.contributor.ORCID0000-0001-5926-0200 (Fischetti, MV)en_US
dc.contributor.ResIDA-4508-2012 (Fischetti, MV)en_US
dc.contributor.authorNegreira, Ana Suarezen_US
dc.contributor.authorVandenberghe, William G.en_US
dc.contributor.authorFischetti, Massimo V.en_US
dc.date.accessioned2015-09-02T15:57:57Z
dc.date.available2015-09-02T15:57:57Z
dc.date.created2015-06-15
dc.description.abstractUsing density-functional theory (DFT), we study the growth of pristine and functionalized tin monolayers (Sn-MLs) on three different substrates, CdTe, InSb, and Si(111), and the impact these substrates have on the topological insulating properties of the electronic band structure. The presence of the substrate leads to strain and electronic charge transfer, which cause significant changes in the stability and electronic properties of the supported Sn-ML. Growth of pristine Sn-MLs on Si(111) leads to metallic behavior resembling that of the high-buckled Sn-ML phase; pristine Sn-MLs grown on InSb do not maintain a gap throughout the entire Brillouin zone; and pristine Sn-MLs grown on CdTe are unlikely to exhibit an experimentally observable gap. Provided the charge transfer from the substrate can be compensated, halogen-functionalized Sn-MLs grown on CdTe and InSb are topological insulators, albeit with a reduced band gap compared to their free-standing counterparts (from 0.34 eV for Sn-ML-I to 0.17 eV for InSb-Sn-ML-I). We employ ab initio thermodynamics calculations to study the thermodynamic stability of the halogenated InSb-Sn-MLs and CdTe-Sn-MLs surfaces for a temperature range of 100-1000 K under two extreme environments: ultrahigh vacuum (used in most of the laboratory characterization techniques) and rich-halogen conditions (10% vol. halogen environment). Our results indicate that it is possible to obtain stable topologically insulating Sn-MLs grown epitaxially on lattice-matched substrates.en_US
dc.identifier.bibliographicCitationNegreira, Ana Suarez, William G. Vandenberghe, and Massimo V. Fischetti. 2015. "Ab initio study of the electronic properties and thermodynamic stability of supported and functionalized two-dimensional Sn films." Physical Review B 91(24) doi:10.1103/PhysRevB.91.245103.en_US
dc.identifier.issn1098-0121en_US
dc.identifier.issue24en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/4590
dc.identifier.volume91en_US
dc.language.isoenen_US
dc.publisherAmer Physical Socen_US
dc.relation.urihttp://dx.doi.org/10.1103/PhysRevB.91.245103en_US
dc.rights©2015 American Physical Societyen_US
dc.source.journalPhysical Review Ben_US
dc.subjectGrain boundariesen_US
dc.subjectTin (Sn)en_US
dc.subjectGrapheneen_US
dc.subjectSemiconductorsen_US
dc.subjectSiliconen_US
dc.subjectIndium(III) Antimonideen_US
dc.subjectCadmium Tellurideen_US
dc.subjectDensity functionalsen_US
dc.titleAb Initio Study of the Electronic Properties and Thermodynamic Stability of Supported and Functionalized Two-Dimensional Sn Filmsen_US
dc.type.genrearticleen_US

Files

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
JECS-2310-272749.53.pdf
Size:
1.75 MB
Format:
Adobe Portable Document Format
Description:
Article
Download

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
American Physical Society.pdf
Size:
54.95 KB
Format:
Adobe Portable Document Format
Description:
Download

Collections

Fischetti, Massimo V.
JECS Staff and Student Research