Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique

Tingting Deng; Tong Xing; Madison K. Brod; Ye Sheng; Pengfei Qiu; Igor Veremchuk; Qingfeng Song; Tian-Ran Wei; Jiong Yang; G. Jeffrey Snyder; Yuri Grin; Lidong Chen; Xun Shi

doi:10.1039/D0EE02209H

Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique†

Tingting Deng,^abc Tong Xing,

^ab Madison K. Brod,^d Ye Sheng,^e Pengfei Qiu,

*^ab Igor Veremchuk,^f Qingfeng Song,^ab Tian-Ran Wei,

^g Jiong Yang,

^ae G. Jeffrey Snyder,

*^d Yuri Grin,^h Lidong Chen

^ab and Xun Shi

*^a

Author affiliations

* Corresponding authors

^a State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
E-mail: xshi@mail.sic.ac.cn, qiupf@mail.sic.ac.cn

^b Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

^c School of Physical Science and Technology, Shanghai Tech University, Shanghai 201210, China

^d Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA
E-mail: jeff.snyder@northwestern.edu

^e Materials Genome Institute, Shanghai University, Shanghai 200444, China

^f Helmholtz-Zentrum Dresden-Rossendorf, Institute of Ion Beam Physics and Materials Research, 01328 Dresden, Germany

^g State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

^h Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany

Abstract

Discovery of novel high-performance materials with earth-abundant and environmentally friendly elements is a key task for civil applications based on advanced thermoelectric technology. Advancements in this area are greatly limited by the traditional trial-and-error method, which is both time-consuming and expensive. The materials genome initiative can provide a powerful strategy to screen for potential novel materials using high-throughput calculations, materials characterization, and synthesis. In this study, we developed a modified diffusion-couple high-throughput synthesis method and an automated histogram analysis technique to quickly screen high-performance copper chalcogenide thermoelectric materials, which has been well demonstrated in the ternary Cu–Sn–S compounds. A new copper chalcogenide with the composition of Cu₇Sn₃S₁₀ was discovered. Studies on crystal structure, band gap, and electrical and thermal transport properties were performed to show that it is a promising thermoelectric material with ultralow lattice thermal conductivity, moderate band gap, and decent electrical conductivity. Via Cl doping, the thermoelectric dimensionless figure of merit zT reaches 0.8 at 750 K, being among the highest values reported in Cu–Sn–S ternary materials. The modified diffusion-couple high-throughput synthesis method and automated histogram analysis technique developed in this study also shed light on the development of other advanced thermoelectric and functional materials.

Energy & Environmental Science

Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique†

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Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique

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