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dc.contributor.authorBafekry, Asadollah
dc.contributor.authorShahrokhi, M.
dc.contributor.authorYağmurcukardeş, Mehmet
dc.contributor.authorGogova, D.
dc.contributor.authorGhergherehchi, M.
dc.contributor.authorAkgenç, Berna
dc.contributor.authorFeghhi, S. A. H.
dc.date.accessioned2021-12-12T17:02:48Z
dc.date.available2021-12-12T17:02:48Z
dc.date.issued2021
dc.identifier.issn0039-6028
dc.identifier.issn1879-2758
dc.identifier.urihttps://doi.org/10.1016/j.susc.2020.121796
dc.identifier.urihttps://hdl.handle.net/20.500.11857/3538
dc.description.abstractStructural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.en_US
dc.description.sponsorshipNational Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2017R1A2B2011989]; Flemish Science Foundation (FWO-Vl)FWO [EXC 2122, 390833453]en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT)(NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. (EXC 2122, Project ID 390833453).en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.ispartofSurface Scienceen_US
dc.identifier.doi10.1016/j.susc.2020.121796
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectZinc antimonide (znsb)en_US
dc.subject2D Materialsen_US
dc.subjectElectro-optic propertiesen_US
dc.subjectFunctionalizationen_US
dc.subjectFirst-Principles calculationsen_US
dc.titleSurface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles studyen_US
dc.typearticle
dc.authoridBafekry, Asadollah/0000-0002-9297-7382
dc.authoridyagmurcukardes, mehmet/0000-0002-1416-7990
dc.departmentFakülteler, Fen-Edebiyat Fakültesi, Fizik Bölümü
dc.identifier.volume707en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.authorscopusid57208817264
dc.authorscopusid54893045900
dc.authorscopusid56862270400
dc.authorscopusid6603921476
dc.authorscopusid35275008800
dc.authorscopusid55850750600
dc.authorscopusid16309261300
dc.identifier.wosWOS:000626633500001en_US
dc.identifier.scopus2-s2.0-85099785475en_US
dc.authorwosidYagmurcukardes, Mehmet/AAV-4229-2021


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