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Exploring a Novel Atomic Layer with Extremely Low Lattice Thermal Conductivity: ZnPSe3 and Its Thermoelectrics

Title
Exploring a Novel Atomic Layer with Extremely Low Lattice Thermal Conductivity: ZnPSe3 and Its Thermoelectrics
Authors
Yun, Won SeokLee, JaeDong
DGIST Authors
Yun, Won Seok; Lee, JaeDong
Issue Date
2018-12
Citation
Journal of Physical Chemistry C, 122(49), 27917-27924
Type
Article
Article Type
Article
Keywords
PERFORMANCEBULKMOS21ST-PRINCIPLES
ISSN
1932-7447
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.
URI
http://hdl.handle.net/20.500.11750/9534
DOI
10.1021/acs.jpcc.8b09566
Publisher
American Chemical Society
Related Researcher
  • Author Lee, JaeDong Light and Matter Theory Laboratory
  • Research Interests Theoretical Condensed Matter Physics; Ultrafast Dynamics and Optics; Nonequilibrium Phenomena
Files:
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Collection:
Department of Emerging Materials ScienceLight and Matter Theory Laboratory1. Journal Articles


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