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dc.contributor.authorKocabaş, Tugbey
dc.contributor.authorÇakır, Deniz
dc.contributor.authorGülseren, Oğuz
dc.contributor.authorAy, Feridun
dc.contributor.authorPerkgöz, Nihan Kosku
dc.contributor.authorSevik, Cem
dc.date.accessioned2019-10-19T21:03:51Z
dc.date.available2019-10-19T21:03:51Z
dc.date.issued2018
dc.identifier.issn2040-3364
dc.identifier.issn2040-3372
dc.identifier.urihttps://dx.doi.org/10.1039/c7nr09349g
dc.identifier.urihttps://hdl.handle.net/11421/15684
dc.descriptionWOS: 000431030000054en_US
dc.descriptionPubMed ID: 29664085en_US
dc.description.abstractThe investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications.en_US
dc.description.sponsorshipAnadolu University [BAP-1705F335]; BAGEP Award of the Science Academyen_US
dc.description.sponsorshipThis work was supported by Anadolu University (BAP-1705F335). A part of this work was supported by the BAGEP Award of the Science Academy. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM and the National Center for High Performance Computing (UHeM) of stanbul Technical University.en_US
dc.language.isoengen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.isversionof10.1039/c7nr09349gen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleA distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystalsen_US
dc.typearticleen_US
dc.relation.journalNanoscaleen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Bilimleri Enstitüsü, İleri Teknolojiler Anabilim Dalıen_US
dc.identifier.volume10en_US
dc.identifier.issue16en_US
dc.identifier.startpage7803en_US
dc.identifier.endpage7812en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US]
dc.contributor.institutionauthorSevik, Cem


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