Cited 0 time in webofscience Cited 1 time in scopus

Single-layer CdPSe3: A promising thermoelectric material persisting in high temperatures

Title
Single-layer CdPSe3: A promising thermoelectric material persisting in high temperatures
Authors
Yun, Won SeokLee, JaeDong
DGIST Authors
Yun, Won Seok; Lee, JaeDong
Issue Date
2019-11
Citation
Applied Physics Letters, 115(19), 193105
Type
Article
Article Type
Article
Keywords
MONOLAYER MOS2THERMAL-CONDUCTIVITYVALLEY POLARIZATION
ISSN
0003-6951
Abstract
Searching for two-dimensional (2D) functional semiconductors with excellent performance is a central issue in the field of 2D materials. Using the first-principles calculation combined with the Boltzmann transport theory, we survey the thermodynamic stabilities, electronic transports, and thermoelectric performances of single-layer (1L-) CdPSe3, which is a transition-metal phosphorus trichalcogenide. Through an investigation of the cleavage energy, we reveal that an isolation into 1L-CdPSe3 from the bulk form is guaranteed, which is in addition thermodynamically stable, as confirmed by both the first-principles molecular dynamics and the phonon spectrum. Electron and hole mobilities of 1L-CdPSe3 are calculated and found to be ∼390 and ∼300 cm2 V-1 s-1, respectively. The lattice thermal conductivity of 1L-CdPSe3 is shown to be as low as ∼1.25 W m-1 K-1 at room temperature. Finally, the thermoelectric figure of merit of 1L-CdPSe3 is calculated to be ∼1.2 under the p-type optimal doping at a high temperature (1200 K). This suggests that 1L-CdPSe3 could be a promising candidate for pursuing an excellent thermoelectric functionality, in particular, valid even at high temperatures. © 2019 Author(s).
URI
http://hdl.handle.net/20.500.11750/10913
DOI
10.1063/1.5123442
Publisher
American Institute of Physics
Related Researcher
  • Author Lee, JaeDong Light and Matter Theory Laboratory
  • Research Interests Theoretical Condensed Matter Physics; Ultrafast Dynamics and Optics; Nonequilibrium Phenomena
Files:
There are no files associated with this item.
Collection:
Department of Physics and ChemistryLight and Matter Theory Laboratory1. Journal Articles


qrcode mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE