Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique,Energy & Environmental Science

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Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2020-07-30 , DOI: 10.1039/d0ee02209h
Tingting Deng _{1,

2,

3,

4,

5} , Tong Xing _{1,

2,

3,

4,

5} , Madison K. Brod _{6,

7,

8,

9} , Ye Sheng _{4,

10,

11,

12} , Pengfei Qiu _{1,

2,

3,

4,

5} , Igor Veremchuk _{13,

14,

15,

16} , Qingfeng Song _{1,

2,

3,

4,

5} , Tian-Ran Wei _{4,

17,

18,

19,

20} , Jiong Yang _{1,

2,

3,

4,

10} , G. Jeffrey Snyder _{6,

7,

8,

9} , Yuri Grin _{16,

21,

22} , Lidong Chen _{1,

2,

3,

4,

5} , Xun Shi _{1,

2,

3,

4}

Affiliation

State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics
Chinese Academy of Sciences
Shanghai 200050
China
Center of Materials Science and Optoelectronics Engineering
Department of Materials Science and Engineering
Northwestern University
Evanston
USA
Materials Genome Institute
Shanghai University
Shanghai 200444
Helmholtz-Zentrum Dresden-Rossendorf
Institute of Ion Beam Physics and Materials Research
01328 Dresden
Germany
State Key Laboratory of Metal Matrix Composites
School of Materials Science and Engineering
Shanghai Jiao Tong University
Shanghai 200240
Max-Planck-Institut für Chemische Physik fester Stoffe
Dresden

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.

中文翻译：

使用改进的扩散耦合高通量合成和自动直方图分析技术发现高性能热电铜硫属元素化物

基于先进的热电技术，发现富含地球和环保元素的新型高性能材料是民用应用的关键任务。传统的试错法极大地限制了该领域的进步，这既费时又昂贵。材料基因组计划可以提供一种强大的策略，可以使用高通量计算，材料表征和合成来筛选潜在的新型材料。在这项研究中，我们开发了一种改进的扩散偶合高通量合成方法和一种自动直方图分析技术，以快速筛选高性能的硫族硫化铜热电材料，这在三元Cu-Sn-S化合物中得到了充分证明。一种新型的含铜的硫属元素铜发现了₇ Sn₃ S₁₀。对晶体结构，带隙以及电和热传输性质的研究表明，它是具有超低晶格热导率，中等带隙和良好电导率的有前途的热电材料。通过Cl掺杂，热电无因次品质因数zT在750 K时达到0.8，是Cu-Sn-S三元材料中报道的最高值之一。本研究开发的改进的扩散耦合高通量合成方法和自动直方图分析技术也为其他高级热电和功能材料的开发提供了启示。

更新日期：2020-09-16

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