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

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{
  "revision": 2, 
  "updated": "2025-04-15T15:44:30.896479+00:00", 
  "id": "2635", 
  "created": "2025-04-14T21:34:24.790440+00:00", 
  "metadata": {
    "license": "Creative Commons Attribution 4.0 International", 
    "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.\n\nThis record contains input and analysis scripts to reproduce the findings of this article.", 
    "contributors": [
      {
        "email": "afiorent@sissa.it", 
        "familyname": "Fiorentino", 
        "givennames": "Alfredo", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ]
      }, 
      {
        "email": "paolo.pegolo@epfl.ch", 
        "familyname": "Pegolo", 
        "givennames": "Paolo", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "email": "baroni@sissa.it", 
        "familyname": "Baroni", 
        "givennames": "Stefano", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy", 
          "CNR\u2014Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy"
        ]
      }, 
      {
        "email": "ddonadio@ucdavis.edu", 
        "familyname": "Donadio", 
        "givennames": "Davide", 
        "affiliations": [
          "Department of Chemistry, University of California, Davis, Davis, California 95616, United States"
        ]
      }
    ], 
    "conceptrecid": "2634", 
    "id": "2635", 
    "keywords": [
      "Lattice thermal conductivity", 
      "SiGe alloys", 
      "Thermoelectric efficiency", 
      "Disorder", 
      "MaX"
    ], 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:az-f5", 
    "owner": 1740, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.00.004200", 
        "citation": "A. Fiorentino, P. Pegolo, S. Baroni, D. Donadio, Phys. Rev. B 00, 004200 (2025)"
      }, 
      {
        "doi": "10.48550/arXiv.2408.05155", 
        "url": "https://arxiv.org/abs/2408.05155", 
        "type": "Preprint", 
        "comment": "Preprint where the data is discussed", 
        "citation": "A. Fiorentino, P. Pegolo, S. Baroni, D. Donadio, arXiv preprint arXiv:2408.05155 (2024)"
      }
    ], 
    "edited_by": 576, 
    "title": "Effects of colored disorder on the heat conductivity of SiGe alloys from first principles", 
    "mcid": "2025.59", 
    "_oai": {
      "id": "oai:materialscloud.org:2635"
    }, 
    "publication_date": "Apr 15, 2025, 17:44:30", 
    "status": "published", 
    "_files": [
      {
        "description": "Detailed description of the repository.", 
        "key": "README.md", 
        "size": 2259, 
        "checksum": "md5:9262886a827649ccd561833296130a7c"
      }, 
      {
        "description": "Folder containing inputs and examples for computing interatomic force constants from ab initio calculations.", 
        "key": "0_DFT.tar", 
        "size": 112236534, 
        "checksum": "md5:3a6e2e4a7523bc79db00999fea966eda"
      }, 
      {
        "description": "Folder with inputs for anharmonic and thermal conductivity calculations on the virtual crystals", 
        "key": "1_crystal.tar", 
        "size": 4972, 
        "checksum": "md5:46abe105d90114a30e2af62128855bd8"
      }, 
      {
        "description": "Folder containing inputs for generating and analyzing SiGe alloys with spatially (un)correlated disorder.", 
        "key": "2_disorder_alloy.tar", 
        "size": 267226, 
        "checksum": "md5:c4c21230cea50ddf955fd8737e1d7f60"
      }, 
      {
        "description": "Folder containing precomputed interpolating functions (splines) for the inverse lifetimes of vibrational modes, accounting for various scattering sources.", 
        "key": "bw.tar", 
        "size": 7694486, 
        "checksum": "md5:49dc3d78e59e4365243129a9b17c8196"
      }, 
      {
        "description": "Folder containing the data and a Jupyter notebook to reproduce the figures from the reference.", 
        "key": "plots.tar", 
        "size": 233642243, 
        "checksum": "md5:278789425715710e07f0f4a8ac346fbb"
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    ], 
    "is_last": true, 
    "version": 1
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}