Screening for Cu-S based thermoelectric materials using crystal structure features
Screening for Cu-S based thermoelectric materials using crystal structure features
复制标题
利用晶体结构特征筛选Cu-S基热电材料
DOI：
10.1039/c6ta10607b
复制
发表时间：
2017
影响因子：
11.9
通讯作者：
Reece Michael J.
中科院分区：
文献类型：
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作者：
Zhang Rui-Zhi;Chen Kan;Du Baoli;Reece Michael J.
Cu-S基化合物是一种环境友好的矿物，其中一些化合物是潜在的中温热电材料。这些矿物属于一个大家族，其中许多化合物从未作为热电材料进行过研究。在这项工作中，通过使用基于几种晶体结构特征的高通量筛选，我们从无机晶体结构数据库（ICSD）中确定了13种化合物作为潜在的热电材料，其中9种化合物的热电性能尚未报道。采用球磨机械合金化和放电等离子烧结技术，成功制备了单相致密陶瓷Cu 6 Fe 2S 8 Sn 1（镁铝尖晶石）和Cu16Fe4.3S24Sn4Zn1.7（锡铁矿），在623 K时，这两种化合物的zT值分别为0.43和0.24。通过建立“结构-性质关系”使筛选标准合理化，并对13个已鉴定化合物的拓扑相似性进行了研究。
Cu–S based compounds are eco-friendly minerals, and some of them are potential thermoelectric materials for mid temperature range usage. These minerals belong to a large family, in which many compounds have never been investigated as thermoelectric materials. In this work, by using high-throughput screening based on several crystal structure features, we identified thirteen compounds as potential thermoelectric materials from the Inorganic Crystal Structure Database (ICSD), out of which nine of the compounds' thermoelectric properties have not been reported. Using ball milling mechanical alloying and spark plasmas sintering, Cu6Fe2S8Sn1 (mawsonite) and Cu16Fe4.3S24Sn4Zn1.7 (stannoidite) were successfully fabricated as single phase dense ceramics, and the zT values of these non-doped compounds are 0.43 and 0.24 @ 623 K, respectively. The screening criteria were also rationalized by establishing “structure–property relationships” and the topological similarity of the thirteen identified compounds was investigated.