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Title: Thermal conductivity of bulk and nanowire Mg₂Si xSn 1–x alloys from first principles

The lattice thermal conductivity (κ) of the thermoelectric materials, Mg₂Si, Mg₂Sn, and their alloys, are calculated for bulk and nanowires, without adjustable parameters. We find good agreement with bulk experimental results. For large nanowire diameters, size effects are stronger for the alloy than for the pure compounds. For example, in 200 nm diameter nanowires κ is lower than its bulk value by 30%, 20%, and 20% for Mg₂Si₀.₆Sn₀.₄, Mg₂Si, and Mg₂Sn, respectively. For nanowires less than 20 nm thick, the relative decrease surpasses 50%, and it becomes larger in the pure compounds than in the alloy. At room temperature, κ of Mg₂Si xSn 1–x is less sensitive to nanostructuring size effects than Si xGe 1–x, but more sensitive than PbTe xSe 1–x. This suggests that further improvement of Mg₂Si xSn 1–x as a nontoxic thermoelectric may be possible.
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Publication Date:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 86; Journal Issue: 17; Related Information: CHORUS Timestamp: 2017-06-20 23:18:32; Journal ID: ISSN 1098-0121
American Physical Society
Sponsoring Org:
Country of Publication:
United States
OSTI Identifier: