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dc.contributor.authorKandemir, Ali
dc.contributor.authorİyikanat, Fadıl
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2018-01-16T06:41:23Z
dc.date.available2018-01-16T06:41:23Z
dc.date.issued2017-08
dc.identifier.citationKandemir, A., İyikanat, F., and Şahin, H. (2017). Stability, electronic and phononic properties of β and 1T structures of SiTex (x = 1, 2) and their vertical heterostructures. Journal of Physics Condensed Matter, 29(39). doi:10.1088/1361-648X/aa80b1en_US
dc.identifier.issn0953-8984
dc.identifier.urihttp://doi.org/10.1088/1361-648X/aa80b1
dc.identifier.urihttp://hdl.handle.net/11147/6691
dc.description.abstractBy performing first-principles calculations, we predict a novel, stable single layer phase of silicon ditelluride, 1T-SiTe2, and its possible vertical heterostructures with single layer β-SiTe. Structural optimization and phonon calculations reveal that 1T-SiTe2 structure has a dynamically stable ground state. Further analysis of the vibrational spectrum at the - point shows that single layer 1T-SiTe2 has characteristic phonon modes at 80, 149, 191 and 294 cm-1. Electronic-band structure demonstrates that 1T-SiTe2 phase exhibits a nonmagnetic metallic ground state with a negligible intrinsic spinorbit splitting. Moreover, it is shown that similar structural parameters of 1T-SiTe2 and existing β-SiTe phases allows construction of 1T-β heterostructures with a negligible lattice mismatch. In this regard, it is found that two energetically favorable stacking orders, namely AA and ATB, have distinctive shear and layer breathing phonon modes. It is important to note that the combination of semiconducting β-SiTe and metallic 1T-SiTe2 building blocks forms ultra-thin Schottky barriers that can be used in nanoscale optoelectronic device technologies.en_US
dc.description.sponsorshipTUBITAK (116C073--114F397); The Science Academy, Turkey under the BAGEP programen_US
dc.language.isoengen_US
dc.publisherIOP Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/BIDEB/116C073en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.1088/1361-648X/aa80b1en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSchottky barriersen_US
dc.subjectSilicon-based nanomaterialsen_US
dc.subjectVertical heterostructuresen_US
dc.subjectMonolayersen_US
dc.subjectStructural optimizationen_US
dc.subjectSilicon ditellurideen_US
dc.titleStability, electronic and phononic properties of β and 1T structures of SiTex (x = 1, 2) and their vertical heterostructuresen_US
dc.typearticleen_US
dc.contributor.authorIDTR226858en_US
dc.contributor.authorIDTR202801en_US
dc.contributor.authorIDTR216960en_US
dc.contributor.institutionauthorKandemir, Ali
dc.contributor.institutionauthorİyikanat, Fadıl
dc.relation.journalJournal of Physics Condensed Matteren_US
dc.contributor.departmentIzmir Institute of Technology. Photonicsen_US
dc.contributor.departmentIzmir Institute of Technology. Materials Science and Engineering
dc.contributor.departmentIzmir Institute of Technology. Physics
dc.identifier.volume29en_US
dc.identifier.issue39en_US
dc.identifier.wosWOS:000408692600001
dc.identifier.scopusSCOPUS:2-s2.0-85029697406
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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