2026-06-09T08:23:44Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2635 2025-04-15T17:44:30Z openaire_data community-mcarchive

Fiorentino, Alfredo Pegolo, Paolo Baroni, Stefano Donadio, Davide Fiorentino, Alfredo Pegolo, Paolo Baroni, Stefano Donadio, Davide 2025-04-15 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. text/markdown application/x-tar application/x-tar application/x-tar application/x-tar application/x-tar text/markdown https://doi.org/10.24435/materialscloud:az-f5 oai:materialscloud.org:2635 mcid:2025.59 eng Materials Cloud https://doi.org/10.1103/PhysRevB.00.004200 https://doi.org/10.48550/arXiv.2408.05155 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:75-dc info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Lattice thermal conductivity SiGe alloys Thermoelectric efficiency Disorder MaX Effects of colored disorder on the heat conductivity of SiGe alloys from first principles info:eu-repo/semantics/other