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

doi:10.1088/1674-1056/abab83

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 τ_Λ. 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: zhdai@ytu.edu.cn ^‡Corresponding author. E-mail: smeng@iphy.ac.cn

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

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