Journal Article

FZJ-2026-02156

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Thermal transport in Ag 8 T S 6 ( T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study

Bustamante, J. ; Ghata, A. ; Naik, A. A. ; Ertural, C. ; Ueltzen, K. ; Zeier, W. G.FZJ* ; George, J. (Corresponding author)

2026
RSC London ˜[u.a.]œ

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Please use a persistent id in citations: doi:10.1039/D5TA08709K  doi:10.34734/FZJ-2026-02156

Abstract: Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied $Ag_8TS_6$ ($T$ = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded $Ag^+$ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of $Ag_8SnS_6$, $Ag_8GeS_6$, and $Ag_8SiS_6$. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually.

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IMD-4)

Research Program(s):

1. 1221 - Fundamentals and Materials (POF4-122) (POF4-122)

Appears in the scientific report 2026

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 10 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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