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Structural and electronic properties of p-doped silicon clathrates

Connétable, Damien Structural and electronic properties of p-doped silicon clathrates. (2007) Physical Review B (PRB), 75 (12). 125202. ISSN 1098-0121

(Document in English)

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Official URL: http://dx.doi.org/10.1103/PhysRevB.75.125202


We present an ab initio study of the structural and electronic properties of type-I and type-II silicon clathrates doped by elements chosen to be more electronegative than silicon. Depending on the intercalated element, we show that the electronic properties of doped silicon clathrates can exhibit metallic, semiconducting, or insulating behavior. It is found in particular that doping can lead to silicon-based materials with a band gap in the visible range and that, in type-II clathrates, the gap can be direct. However, the analysis of the selection rules show that the optical transitions are forbidden in type-I and type-II clathrates. Concerning the structural properties, the bonding between the dopant atom and silicon can significantly decrease the compressibility of the host network to values equivalent to the one of the much denser diamond phase. The present results are complemented and rationalized by the study of endohedrally doped SinHn n=20,24,28 silicon clusters.

Item Type:Article
Additional Information:Thanks to American Physical Society editor. The definitive version is available at http://scitation.aip.org The original PDF of the article can be found at Physical Review B website : http://prb.aps.org
HAL Id:hal-00806019
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université Claude Bernard-Lyon I - UCBL (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Laboratory name:
Deposited On:30 Apr 2009 13:24

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