Metallic and Semimetallic Silicon⟨100⟩Nanowires

Abstract

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.