Tunability of silicon clathrate film properties by controlled guest-occupation of their cages

Tunability of silicon clathrate film properties by controlled guest-occupation of their cages

Type I and type II silicon clathrates are guest–host structures made of silicon polyhedral cages large enough to contain atoms that can be either inserted or evacuated with only a slight volume change of the structure. This feature is of interest not only for batteries or storage applications but al...

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Veröffentlicht in:The Journal of chemical physics 2023-04, Vol.158 (16)
Hauptverfasser: Vollondat, Romain, Stoeffler, Daniel, Preziosi, Daniele, Roques, Stéphane, Slaoui, Abdelilah, Fix, Thomas
Format: Artikel
Sprache:eng
Schlagworte:
Cages
Chemical Sciences
Clathrates
Density functional theory
Electrical measurement
Iodine
Material chemistry
or physical chemistry
Physics
Silicon
Sodium
Sodium vapor
Theoretical and
Thermal decomposition
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Beschreibung
Zusammenfassung:Type I and type II silicon clathrates are guest–host structures made of silicon polyhedral cages large enough to contain atoms that can be either inserted or evacuated with only a slight volume change of the structure. This feature is of interest not only for batteries or storage applications but also for tuning the properties of the silicon clathrate films. The thermal decomposition process can be tuned to obtain Na8Si46 and Na2
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0143828