What is the thermal conductivity limit of silicon germanium alloys?

Literature Information

Publication Date 2016-07-05
DOI 10.1039/C6CP04388G
Impact Factor 3.676
Authors

Yongjin Lee, Alexander J. Pak, Gyeong S. Hwang


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Abstract

The lowest possible thermal conductivity of silicon–germanium (SiGe) bulk alloys achievable through alloy scattering, or the so-called alloy limit, is important to identify for thermoelectric applications. However, this limit remains a subject of contention as both experimentally-reported and theoretically-predicted values tend to be widely scattered and inconclusive. In this work, we present a possible explanation for these discrepancies by demonstrating that the thermal conductivity can vary significantly depending on the degree of randomness in the spatial arrangement of the constituent atoms. Our study suggests that the available experimental data, obtained from alloy samples synthesized using ball-milling techniques, and previous first-principles calculations, restricted by small supercell sizes, may not have accessed the alloy limit. We find that low-frequency anharmonic phonon modes can persist unless the spatial distribution of Si and Ge atoms is completely random at the atomic scale, in which case the lowest possible thermal conductivity may be achieved. Our theoretical analysis predicts that the alloy limit of SiGe could be around 1–2 W m−1 K−1 with an optimal composition around 25 at% Ge, which is substantially lower than previously reported values from experiments and first-principles calculations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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