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dc.contributor.author Yun, Won Seok -
dc.contributor.author Lee, JaeDong -
dc.date.accessioned 2019-01-27T13:53:41Z -
dc.date.available 2019-01-27T13:53:41Z -
dc.date.created 2019-01-17 -
dc.date.issued 2018-12 -
dc.identifier.citation Journal of Physical Chemistry C, v.122, no.49, pp.27917 - 27924 -
dc.identifier.issn 1932-7447 -
dc.identifier.uri http://hdl.handle.net/20.500.11750/9534 -
dc.description.abstract We survey the thermodynamic stabilities and properties, electronic transports, and thermoelectric possibilities of two-dimensional (2D) ZnPS3 and ZnPSe3, belonging to transition-metal phosphorus trichalcogenides, by employing the first-principles electronic structure calculation. Our first-principles calculation accompanying ab initio molecular dynamics and phonon calculation predicts that a single-layer (1L-) ZnPSe3 would be thermodynamically stable; in addition, electron and hole mobilities of 1L-ZnPSe3 amount to ∼440 and ∼400 cm2 V-1 s-1, respectively, which are comparable to 1L-MoS2. More interestingly, the lattice thermal conductivity of 1L-ZnPSe3 is found to be lower than any other 2D material, which could reach the lowest, i.e., ∼0.13 W m-1 K-1 at room temperature. In contrast, the thermoelectric figure of merit of the pristine 1L-ZnPSe3 is just ∼0.8 under optimal condition. Nevertheless, this is a very promising indication for a thermoelectric application of 1L-ZnPSe3 because other elements to determine the thermoelectric figure of merit could be possibly engineered through a manipulation of underlying electronic structures. With this finding, 1L-ZnPSe3 would be added as a novel promising candidate to a list of 2D thermoelectric materials. © 2018 American Chemical Society. -
dc.language English -
dc.publisher American Chemical Society -
dc.title Exploring a Novel Atomic Layer with Extremely Low Lattice Thermal Conductivity: ZnPSe3 and Its Thermoelectrics -
dc.type Article -
dc.identifier.doi 10.1021/acs.jpcc.8b09566 -
dc.identifier.wosid 000453488300013 -
dc.identifier.scopusid 2-s2.0-85058713911 -
dc.type.local Article(Overseas) -
dc.type.rims ART -
dc.description.journalClass 1 -
dc.citation.publicationname Journal of Physical Chemistry C -
dc.contributor.nonIdAuthor Yun, Won Seok -
dc.identifier.citationVolume 122 -
dc.identifier.citationNumber 49 -
dc.identifier.citationStartPage 27917 -
dc.identifier.citationEndPage 27924 -
dc.identifier.citationTitle Journal of Physical Chemistry C -
dc.type.journalArticle Article -
dc.description.isOpenAccess N -
dc.subject.keywordPlus PERFORMANCE -
dc.subject.keywordPlus BULK -
dc.subject.keywordPlus MOS2 -
dc.subject.keywordPlus 1ST-PRINCIPLES -
dc.contributor.affiliatedAuthor Yun, Won Seok -
dc.contributor.affiliatedAuthor Lee, JaeDong -
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Department of Physics and Chemistry Light and Matter Theory Laboratory 1. Journal Articles

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