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Tailoring band gap and hardness by intercalation: An ab initio study of I-8@Si-46 and related doped clathrates

Connétable, Damien and Timoshevskii, Vladimir and Artacho, Emilio and Blase, Xavier Tailoring band gap and hardness by intercalation: An ab initio study of I-8@Si-46 and related doped clathrates. (2001) Physical review letters , vol. 87 (n° 20). pp. 206405-1-206405-4. ISSN 0031-9007

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Official URL: http://dx.doi.org/10.1103/PhysRevLett.87.206405

Abstract

We present an ab initio study of the structural and electronic properties of the recently synthesized I-8@Si-46 clathrate which is shown to be a degenerate p-type doped system. The intercalation significantly opens the band gap to a 1.75 eV value within the density functional theory. We study further the intercalation by other neighboring elements. A quasiparticle study reveals that such systems can display a band gap in the ``green-light'' energy range. Finally, we show that the bulk modulus can be increased to values equivalent to the one of the diamond phase.

Item Type:Article
Additional Information:Thanks to the American Physical Society editor. This publication is available at http://prl.aps.org/abstract/PRL/v87/i20/e206405
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > University of Cambridge (UNITED KINGDOM)
Other partners > Université Claude Bernard-Lyon I - UCBL (FRANCE)
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Deposited By: Damien CONNETABLE
Deposited On:23 Feb 2012 08:28

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