Physics – Condensed Matter – Materials Science
Scientific paper
2009-03-17
J. Phys. Chem. C, 2009, 113 (30), pp 12935-12938
Physics
Condensed Matter
Materials Science
10 pages, 4 figures
Scientific paper
10.1021/jp903898u
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in axial and radial directions is systematically investigated. Excited state relaxation leads to significant Stokes shifts for short nanorods with lengths less than 2 nm, but has little effect on the luminescence intensity. The formation of self-trapped excitons is likewise observed for short nanostructures only; longer wires exhibit fully delocalized excitons with neglible geometrical distortion at the excited state minimum.
Frauenheim Th
Niehaus Thomas A.
Wang Yadong
Zhang R. Q.
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