Published April 15, 2025 | Version v1
Dataset Open

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

  • 1. SISSA—Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy
  • 2. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
  • 3. CNR—Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy
  • 4. Department of Chemistry, University of California, Davis, Davis, California 95616, United States

* Contact person

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.

Files

File preview

files_description.md

All files

Files (337.5 MiB)

Name Size
md5:43dc66ee529225035b246fd132a452e3
833 Bytes Preview Download
md5:3a6e2e4a7523bc79db00999fea966eda
107.0 MiB Download
md5:46abe105d90114a30e2af62128855bd8
4.9 KiB Download
md5:c4c21230cea50ddf955fd8737e1d7f60
261.0 KiB Download
md5:49dc3d78e59e4365243129a9b17c8196
7.3 MiB Download
md5:278789425715710e07f0f4a8ac346fbb
222.8 MiB Download
md5:9262886a827649ccd561833296130a7c
2.2 KiB Preview Download

References

Journal reference
A. Fiorentino, P. Pegolo, S. Baroni, D. Donadio, Phys. Rev. B 00, 004200 (2025), doi: 10.1103/PhysRevB.00.004200

Preprint (Preprint where the data is discussed)
A. Fiorentino, P. Pegolo, S. Baroni, D. Donadio, arXiv preprint arXiv:2408.05155 (2024), doi: 10.48550/arXiv.2408.05155