Thermodynamic and Thermoelectric Properties of the Canfieldite, (Ag8SnS6 ), in the Quasi-Harmonic Approximation
- Argyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties.One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, a new low-temperature (LT) phase transition of canfieldite at 120K has been found. Here, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Thermal properties such as the constant-pressure heat capacity (Cp) and thermal conductivity are very close to experimental measurements. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with argyrodites analogues, Ag8XS6 (X = Sn, Si, Ge), to arrive at an improved
Autor*innen: | Joana BustamanteORCiD, Aakash Ashok NaikORCiD, Christina ErturalORCiD, Katharina UeltzenORCiD, Janine GeorgeORCiD |
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Dokumenttyp: | Posterpräsentation |
Veröffentlichungsform: | Präsentation |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2023 |
Organisationseinheit der BAM: | 6 Materialchemie |
6 Materialchemie / 6.0 Abteilungsleitung und andere | |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Freie Schlagwörter: | DFT; Grüneisen parameter; QHA; Thermoelectric materials |
Themenfelder/Aktivitätsfelder der BAM: | Material |
Material / Materialdesign | |
Veranstaltung: | 16th International conference on materials chemistry (MC16) |
Veranstaltungsort: | Dublin, Ireland |
Beginndatum der Veranstaltung: | 03.07.2023 |
Enddatum der Veranstaltung: | 06.07.2023 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 10.07.2023 |
Referierte Publikation: | Nein |