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Phys Rev Lett. 2005 Jan 21;94(2):026805. Epub 2005 Jan 20.

Metallic and semimetallic silicon 100 nanowires.

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Laboratoire Collisions, Agrégats, Réactivité, IRSAMC, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse cédex, France.


Silicon nanowires grown along the 100 direction with a bulk Si core are studied with density-functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire reconstructions. Despite their energetical equivalence, one of the reconstructions is found to be strongly metallic while the other one is semimetallic. This electronic-structure behavior is dictated by the particular surface states of each reconstruction. These results imply that doping is not required in order to obtain good conducting Si nanowires.

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