Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides
Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides
复制标题
阳离子和阴离子之间的数量不匹配作为硫属化物中低晶格导热率的指标
DOI：
10.1038/s41524-020-00355-x
复制
发表时间：
2020-06-23
影响因子：
9.7
通讯作者：
Shi, Xun
中科院分区：
文献类型：
--
作者：
Deng, Tingting;Wei, Tian-Ran;Shi, Xun
导热系数是材料最基本的性质之一，其值由几乎所有尺度的结构特征和多种物理过程决定。快速判断材料的导热系数是非常重要的，但具有挑战性的应用。材料基因组范式提供了一种革命性的方法，通过使用可访问的指标来有效地筛选和发现具有设计特性的材料。但由于存在多种机制和过程，特别是对于具有复杂结构的材料，如硫属化物，这样的热导率性能指标是相当困难的。本研究提出阳离子和阴离子的数目失配作为复杂铜和银硫属化物中晶格热导率的实用性能指标，可用于解释观测到的实验数据和寻找新的低热导率材料。这种数目失配带来了丰富的现象，影响热导率，包括复杂的单元电池和创建的化学层次，点缺陷，振动模式和孤对电子。这一内涵丰富的性能指标有望推广到其他复杂材料，以发现设计热导率。
Thermal conductivity is one of the most fundamental properties of materials with the value being determined by nearly all-scale structural features and multiple physical processes. Rapidly judging material's thermal conductivity is extremely important but challenging for the applications. The material genome paradigm offers a revolutionary way to efficiently screen and discover materials with designed properties by using accessible indicators. But such a performance indicator for thermal conductivity is quite difficult to propose due to the existence of multiple mechanisms and processes, especially for the materials with complex structures such as chalcogenides. In this study, the number mismatch between cations and anions is proposed as a practical performance indicator for lattice thermal conductivity in complex copper and silver chalcogenides, which can be used to explain the observed experimental data and find new low thermal conductivity materials. Such a number mismatch brings about rich phenomena to affect thermal conductivity including the complication of the unit cell and the creation of chemical hierarchy, point defects, rattling modes and lone-pair electrons. It is expected that this rich-connotation performance indicator can be also extended to other complex materials to discover designed thermal conductivities.