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dc.contributor.authorBacaksız, Cihan
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2017-07-18T08:30:07Z
dc.date.available2017-07-18T08:30:07Z
dc.date.issued2016
dc.identifier.citationBacaksız, C., and Şahin, H. (2016). Single layer PbI2: Hydrogenation-driven reconstructions. RSC Advances, 6(92), 89708-89714. doi:10.1039/c6ra15020aen_US
dc.identifier.issn2046-2069
dc.identifier.urihttp://doi.org/10.1039/c6ra15020a
dc.identifier.urihttp://hdl.handle.net/11147/5945
dc.description.abstractBy performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and magnetic properties. Firstly, it was shown that the T-phase of single layer PbI2 is energetically more favorable than the H-phase. It is found that hydrogenation of its surfaces is possible through the adsorption of hydrogen on the iodine sites. While H atoms do not form a particular bonding-type at low concentration, by increasing the number of hydrogenated I-sites well-ordered hydrogen patterns are formed on the PbI2 matrix. In addition, we found that for one-side hydrogenation, the structure forms a (2 × 1) Jahn-Teller type distorted structure and the bandgap is dramatically reduced compared to hydrogen-free single layer PbI2. Moreover, in the case of full hydrogenation, the structure also possesses another (2 × 2) reconstruction with a reduction in the bandgap. The easily tunable electronic and structural properties of single layer PbI2 controlled by hydrogenation reveal its potential uses in nanoscale semiconducting device applications.en_US
dc.description.sponsorshipTUBITAK (113T050//114F397); Flemish Science Foundation (FWO-VI); The Science Academy, Turkey under the BAGEP programen_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/TBAG/113T050en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.1039/c6ra15020aen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHydrogenationen_US
dc.subjectChemical bondsen_US
dc.subjectDensity functional theoryen_US
dc.subjectEnergy gapen_US
dc.subjectGas adsorptionen_US
dc.titleSingle layer PbI2: Hydrogenation-driven reconstructionsen_US
dc.typearticleen_US
dc.contributor.authorIDTR216960en_US
dc.contributor.institutionauthorBacaksız, Cihan
dc.contributor.institutionauthorŞahin, Hasan
dc.relation.journalRSC Advancesen_US
dc.contributor.departmentIzmir Institute of Technology. Physicsen_US
dc.contributor.departmentIzmir Institute of Technology. Photonicsen_US
dc.identifier.volume6en_US
dc.identifier.issue92en_US
dc.identifier.startpage89708en_US
dc.identifier.endpage89714en_US
dc.identifier.wosWOS:000384441200091
dc.identifier.scopusSCOPUS:2-s2.0-84988640341
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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