4.6 Article

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

Journal

PHYSICAL REVIEW B
Volume 86, Issue 17, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.174307

Keywords

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Funding

  1. Agence Nationale de la Recherche through project ACCATTONE
  2. CEA through project THERMA
  3. EU project NEAT
  4. DARPA
  5. NRC/NRL Research Associateship Program
  6. XSEDE program
  7. NSF Grant [OCI-1053575]
  8. National Science Foundation [1066634]
  9. S3TEC, an Energy Frontier Research Center
  10. US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-FG02-09ER46577]
  11. NSF [1066406]
  12. Directorate For Engineering
  13. Div Of Chem, Bioeng, Env, & Transp Sys [1066634, 1066406] Funding Source: National Science Foundation

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The lattice thermal conductivity (kappa) 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 kappa 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, kappa of Mg2SixSn1-x is less sensitive to nanostructuring size effects than SixGe1-x, but more sensitive than PbTexSe1-x. This suggests that further improvement of Mg2SixSn1-x as a nontoxic thermoelectric may be possible.

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