A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals

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buir.contributor.authorGülseren, Oğuz
dc.citation.epage7812en_US
dc.citation.issueNumber16en_US
dc.citation.spage7803en_US
dc.citation.volumeNumber10en_US
dc.contributor.authorKocabaş, T.en_US
dc.contributor.authorÇakır, D.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.contributor.authorAy, F.en_US
dc.contributor.authorKosku-Perkgöz, N.en_US
dc.contributor.authorSevik, C.en_US
dc.date.accessioned2019-02-21T16:02:43Z
dc.date.available2019-02-21T16:02:43Z
dc.date.issued2018en_US
dc.departmentDepartment of Physicsen_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, κ, due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic κ 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 κ 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 κ 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 κ values of all the considered materials as κ = c1 + c2/m2, 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 κ values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications.
dc.description.provenanceMade available in DSpace on 2019-02-21T16:02:43Z (GMT). No. of bitstreams: 1 Bilkent-research-paper.pdf: 222869 bytes, checksum: 842af2b9bd649e7f548593affdbafbb3 (MD5) Previous issue date: 2018en
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 İstanbul Technical University.
dc.identifier.doi10.1039/c7nr09349g
dc.identifier.issn2040-3364
dc.identifier.urihttp://hdl.handle.net/11693/50036
dc.language.isoEnglish
dc.publisherRoyal Society of Chemistry
dc.relation.isversionofhttps://doi.org/10.1039/c7nr09349g
dc.relation.projectAnadolu Üniversitesi, Anadolu: BAP-1705F335 - Bilim Akademisi
dc.source.titleNanoscaleen_US
dc.titleA distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystalsen_US
dc.typeArticleen_US

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