Effects of colored disorder on the heat conductivity of SiGe alloys from first principles

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Fiorentino, Alfredo</dc:creator>
  <dc:creator>Pegolo, Paolo</dc:creator>
  <dc:creator>Baroni, Stefano</dc:creator>
  <dc:creator>Donadio, Davide</dc:creator>
  <dc:date>2025-04-15</dc:date>
  <dc:description>Semiconducting alloys, in particular SiGe, have been employed for several decades as high- temperature thermoelectric materials. Devising strategies to reduce their thermal conductivity may provide a substantial improvement in their thermoelectric performance also at lower temper- atures. We have carried out an ab initio investigation of the thermal conductivity of SiGe alloys with random and spatially correlated compositional disorder employing the Quasi-Harmonic Green- Kubo (QHGK) theory with force constants computed from density functional theory. Leveraging QHGK and the hydrodynamic extrapolation to achieve size convergence, we obtained a detailed understanding of lattice heat conduction in SiGe and demonstrated that colored disorder suppresses thermal transport across the acoustic vibrational spectrum, leading to up to a 4-fold enhancement in the intrinsic thermoelectric figure of merit.

This record contains input and analysis scripts to reproduce the findings of this article.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.59</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:az-f5</dc:identifier>
  <dc:identifier>mcid:2025.59</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2635</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Lattice thermal conductivity</dc:subject>
  <dc:subject>SiGe alloys</dc:subject>
  <dc:subject>Thermoelectric efficiency</dc:subject>
  <dc:subject>Disorder</dc:subject>
  <dc:subject>MaX</dc:subject>
  <dc:title>Effects of colored disorder on the heat conductivity of SiGe alloys from first principles</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>