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Chin. Phys. B, 2020, Vol. 29(12): 126501    DOI: 10.1088/1674-1056/abab83

Low lattice thermal conductivity and high figure of merit in p-type doped K3IO

Weiqiang Wang(王巍强)1, Zhenhong Dai(戴振宏)1,†, Qi Zhong(钟琦)1, Yinchang Zhao(赵银昌)1, and Sheng Meng(孟胜)2,3,
1 Department of Physics, Yantai University, Yantai 264005, China; 2 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; 3 Collaborative Innovation Center of Quantum Matter, Beijing 100084, China
Abstract  Based on first-principles calculations, Boltzmann transport equation and semiclassical analysis, we conduct a detailed study on the lattice thermal conductivity $\kappa_\rm L$, Seebeck coefficient S, electrical conductivity σ, power factor S2σ and dimensionless figure of merit, zT, for K3IO. It is found that K3IO exhibits relatively low lattice thermal conductivity of 0.93 Wm-1K-1 at 300 K, which is lower than the value 1.26 Wm-1K-1 of the classical TE material PbTe. This is due to the smaller phonon group velocity Ν g and smaller relaxation time τΛ. The low lattice thermal conductivity can lead to excellent thermoelectric properties. Thus maximum zT of 2.87 is obtained at 700 K, and the zT=0.41 at 300 K indicate that K3IO is a potential excellent room temperature TE material. Our research on K3IO shows that it has excellent thermoelectric properties, and it is a promising candidate for applications in fields in terms of thermoelectricity.
Keywords:  first-principles calculation      lattice thermal transport      thermal transport characteristics      thermoelectric properties  
Received:  24 June 2020      Revised:  27 July 2020      Accepted manuscript online:  01 August 2020
PACS:  65.40.-b (Thermal properties of crystalline solids)  
  66.70.-f (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)  
  63.20.-e (Phonons in crystal lattices)  
  72.20.-i (Conductivity phenomena in semiconductors and insulators)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974302, 11774396, and 11704322) and the Shandong Natural Science Funds for Doctoral Program, China (Grant No. ZR2017BA017).
Corresponding Authors:  Corresponding author. E-mail: Corresponding author. E-mail:   

Cite this article: 

Weiqiang Wang(王巍强), Zhenhong Dai(戴振宏), Qi Zhong(钟琦), Yinchang Zhao(赵银昌), and Sheng Meng(孟胜) Low lattice thermal conductivity and high figure of merit in p-type doped K3IO 2020 Chin. Phys. B 29 126501

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