Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles

Li, Wu; Lindsay, L.; Broido, D. A.; Stewart, Derek A.; Mingo, Natalio

doi:10.1103/PhysRevB.86.174307

Title: Thermal conductivity of bulk and nanowire Mg₂Si_xSn_1–x alloys from first principles

Journal Article · Thu Nov 29 00:00:00 EST 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.86.174307· OSTI ID:1101852

Li, Wu; Lindsay, L.; Broido, D. A.; Stewart, Derek A.; Mingo, Natalio

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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Sponsoring Organization:: USDOE

OSTI ID:: 1101852

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 86 Journal Issue: 17; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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