Electric and Thermoelectric Properties of Cu12Sb4S13 Tetrahedrite with Impurities

Kamyar Ravaji; Reza Ezzati; Amir Hosein Mohammadi; Seyed Amir Abbas

doi:10.20944/preprints201908.0051.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 3 August 2019 / Approved: 5 August 2019 / Online: 5 August 2019 (05:46:47 CEST)

The high figure of merit and earth abundance of Cu₁₂Sb₄S₁₃ thermoelectric ma- terials have recently attracted many attentions toward these type of complex compounds. Intrinsic low thermal conductivity, as well as tunable electronic transport properties, make them suitable for thermoelectric power generation. In this study, we perform a comparative theoretical study on the substituted compounds, primarily at the Cu site including known tetrahedrite Cu₁₂Sb₄S₁₃, by means of first-principles calculations. The density functional theory of electric structure is applied to investigate the result of substitution.

Ab initio calculation; thermoelectric materials; tetrahedrite

Physical Sciences, Condensed Matter Physics

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Electric and Thermoelectric Properties of Cu₁₂Sb₄S₁₃ Tetrahedrite with Impurities

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