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Rare Met. https://doi.org/10.1007/s12598-020-01468-4

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Enhanced thermoelectric performance of ternary compound Cu3PSe4 by defect engineering Yu-Meng Zhang, Xing-Chen Shen, Yan-Ci Yan, Gui-Wen Wang, Guo-Yu Wang, Jiang-Yu Li, Xu Lu*, Xiao-Yuan Zhou*

Received: 14 February 2020 / Revised: 21 April 2020 / Accepted: 19 May 2020 Ó The Nonferrous Metals Society of China and Springer-Verlag GmbH Germany, part of Springer Nature 2020

Abstract The diamond-like compound Cu3PSe4 with low lattice thermal conductivity is deemed to be a promising thermoelectric material, which can directly convert waste heat into electricity or vice versa with no moving parts and greenhouse emissions. However, its performance is limited by its low electrical conductivity. In this study, we report an effective method to enhance thermoelectric performance of Cu3PSe4 by defect engineering. It is found that the carrier concentrations of Cu3-xPSe4 (x = 0, 0.03, 0.06, 0.09, 0.12) compounds are increased by two orders of magnitude as x [ 0.03, from 1 9 1017 to 1 9 1019 cm-3. Combined with the intrinsically low lattice thermal conductivities and enhanced electrical transport performance,

Y.-M. Zhang, X.-C. Shen, Y.-C. Yan, X. Lu*, X.-Y. Zhou* Chongqing Key Laboratory of Soft Condensed Matter Physics and Smart Materials, College of Physics, Chongqing University, Chongqing 401331, China e-mail: [email protected] X.-Y. Zhou e-mail: [email protected] X.-C. Shen, G.-Y. Wang Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Science, Chongqing 400714, China X.-C. Shen, G.-Y. Wang University of Chinese Academy of Sciences, Beijing 100044, China G.-W. Wang, X.-Y. Zhou Analytical and Testing Center of Chongqing University, Chongqing 401331, China J.-Y. Li Shenzhen Key Laboratory of Nanobiomechanics, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China

a maximum zT value of 0.62 is obtained at 727 K for x = 0.12 sample, revealing that Cu defect regulation can be an effective method for enhancing thermoelectric performance of Cu3PSe4. Keywords Cu3PSe4; Thermal conductivity; Defect engineering; Electrical conductivity; Thermoelectric performance

1 Introduction Thermoelectric (TE) materials can directly convert waste heat into electricity or vice versa with no moving parts and greenhouse emissions [1–4], which offers an alternative strategy to solve the growing serious energy and environment issues as a complement to other renewable energy resources. The performance of TE materials is defined by the thermoelectric figure of merit zT = rS2T (je? jL)-1, where r is the electrical conductivity, S is the Seebeck coefficient, je is the electronic thermal conductivity, jL is the lattice thermal conductivity and T is the absolute temperature [5]. Many efforts have been made to improve the thermoelectric performance by manipulating the electrical transport or phonon transport properties [6–8]. However, the electrical conductivity, Seebeck coefficient and electronic therma