Screening for Cu–S based thermoelectric materials using crystal structure features

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.