Full metadata record
DC Field | Value | Language |
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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.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.scopusid | 2-s2.0-85058713911 | - |
dc.identifier.bibliographicCitation | Journal of Physical Chemistry C, v.122, no.49, pp.27917 - 27924 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordPlus | PERFORMANCE | - |
dc.subject.keywordPlus | BULK | - |
dc.subject.keywordPlus | MOS2 | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.citation.endPage | 27924 | - |
dc.citation.number | 49 | - |
dc.citation.startPage | 27917 | - |
dc.citation.title | Journal of Physical Chemistry C | - |
dc.citation.volume | 122 | - |
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