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We report the results of first-principles density functional theory calculations of the properties of pristine and Se doped hydrogen passivated silicon nanowires oriented along the [001] direction. We show that the effect of confinement in the orthogonal directions is to increase the bandgap as the diameter of the nanowire is progressively reduced, as expected from the simple quantum confinement model. Moreover, we observe that the introduction of surface reconstruction before H passivation can lead to an indirect bandgap due to a shift of the valence band maximum away from the Γ point. We also study the formation energy and hyperfine parameters of Se located in different positions in a nanowire with diameter of 0.8 nm. Our results confirms a tendency to surface segregation for Se atoms, probably driven by deformations close to the nanowire surface. These deformations cause also a steep decrease in the …
American Scientific Publishers
Publication date: 
1 Nov 2012
Biblio References: 
Volume: 12 Issue: 11 Pages: 8704-8709
Journal of nanoscience and nanotechnology