Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session X47: Thermoelectrics -- First-principles Simulation
8:00 AM–11:00 AM,
Friday, March 8, 2019
BCEC Room: 213
Sponsoring Unit: DMP
Chair: Keivan Esfarjani, University of Virginia
Abstract: X47.00005 : Thermoelectric properties of ternary chalcogenides and oxides from first principles calculations*
8:48 AM–9:00 AM
In the present study, in order to narrow down promising candidates, we analyze the thermoelectric properties of 20 chalcogenide and oxide compounds represented as ABCh2 (Ch = O, S, Se, Te) by using first-principles calculation and Boltzmann equation. We find that the power factor of the compounds composed of A = Li, Na, B = Ga, In, and Ch = O are far higher than those of other compounds, which originates from the favorable electronic structure possessing quasi-one-dimensionality and multi valley degeneracy. It is also revealed that we can control the electrical conductivity along the c-axis by the substitution of A atom.
 C. Xiao et al., J. Am. Chem. Soc. 134, 18460 (2013).
 K. Kurosaki et al., J. Alloy. Compd. 376, 43 (2004).
*This study was supported by JST CREST (Grant No. JPMJCR16Q6) and JSPS KAKENHI (Grant No. JP17K14108).
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