Lattice thermal conductivity on argyrodite compounds Ag8TS6 (T= Si, Ge and Sn): Experimental and full ab initio approach

  • Thermoelectric materials offer a promising solution for energy conservation and environmental protection by addressing the significant heat waste in energy production. These innovative materials have the ability to directly convert heat into electricity and vice versa. Here, we have studied the family of Ag8TS6 (T= Sn, Ge, S) by combining experimental and theoretical approaches. We investigated their structural, vibrational and thermodynamic properties employing the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER), density-functional theory (DFT) and lattice dynamics computations included in the automated workflows in atomate2 software. These structures exhibit lower group and sound velocities, along with higher Grüneisen parameters, primarily influenced by the vibrations of Ag⁺ ions due to their low bonding interaction. Based on a newly introduced two-channel lattice dynamics model[4] including lifetimes stated from Grüneisen parameters (similar to theThermoelectric materials offer a promising solution for energy conservation and environmental protection by addressing the significant heat waste in energy production. These innovative materials have the ability to directly convert heat into electricity and vice versa. Here, we have studied the family of Ag8TS6 (T= Sn, Ge, S) by combining experimental and theoretical approaches. We investigated their structural, vibrational and thermodynamic properties employing the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER), density-functional theory (DFT) and lattice dynamics computations included in the automated workflows in atomate2 software. These structures exhibit lower group and sound velocities, along with higher Grüneisen parameters, primarily influenced by the vibrations of Ag⁺ ions due to their low bonding interaction. Based on a newly introduced two-channel lattice dynamics model[4] including lifetimes stated from Grüneisen parameters (similar to the approach in the Slack model), we were also able to successfully model lattice thermal conductivity and compare these results with experimental measurements. Finally, a bonding analysis of all studied compounds was carried out, indicating a similar bonding situation in all our structures. By using bonding analysis and our model for the lattice thermal conductivity calculations, we demonstrate that the bond heterogeneity found in Ag8SnS6, Ag8GeS6, and Ag8SiS6 is closely connected to its low thermal conductivity, dominated mainly by heat transport via a diffusive exchange of thermal energy between phonon modes (diffusons).zeige mehrzeige weniger

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Autor*innen:Joana Cecibel Bustamante PinedaORCiD
Koautor*innen:Aakash NaikORCiD, Christina ErturalORCiD, Katharina UeltzenORCiD, Janine GeorgeORCiD
Dokumenttyp:Vortrag
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2025
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.6 Digitale Materialchemie
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:DFT; Grüneisen parameter; LOBSTER; QHA
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialdesign
Veranstaltung:XLVIII International Congress of Theoretical Chemists of Latin Expression
Veranstaltungsort:Cartagena, Colombia
Beginndatum der Veranstaltung:14.07.2025
Enddatum der Veranstaltung:18.07.2025
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:30.07.2025
Referierte Publikation:Nein
Eingeladener Vortrag (wissenschaftliche Konferenzen):Nein
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