Tailoring band gap and hardness by intercalation: an ab initio Study of I(8)@Si-46 and related doped clathrates.
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.
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Département de Physique des Matériaux and CNRS, Université Claude Bernard-Lyon 1, Bâtiment 203, 43 Bd du 11, Novembre 1918, 69622 Villeurbanne Cédex, France.
Timoshevskii
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Artacho
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