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Radial probability distribution of HOMO (solid line) and LUMO (dashed line) vs the distance from the center of the Si NCs. The distributions correspond to the , , , and cores (rows) and different NC coverage/passivation (columns) with H, with OH, with one oxide shell (1O), and with two oxide shells (2O). The average radii of the Si NCs are indicated by solid triangles. In each panel, the number corresponds to the overlap integral of HOMO and LUMO states.
Optical absorption spectra (arbitrary units) and HOMO-LUMO gaps (vertical lines) of Si NCs with progressive oxidation. The spectra are shown for NCs with (solid line), (dotted lines), (dashed lines), and (dot-dashed lines) cores.
Electronic dielectric constant versus radius for Si NCs passivated with H (solid lines), passivated with OH (dotted lines), with one oxide shell (dashed lines), and with two oxide shells (dot-dashed lines). For the Si NCs passivated with H, the calculated dielectric constants (circles) are presented as well as the ones in accordance to the models described in Ref. 6 (diamonds), Ref. 7 (squares), and Ref. 8 (up triangles).
Optical absorption spectra (arbitrary units) for Si NCs passivated with H, passivated with OH, with one oxide shell 1O, and with two oxide shells 2O (columns), and for , , , and cores (rows). The HOMO-LUMO gaps are indicated by solid triangles and the number in each panel corresponds to the radiative lifetime in seconds for .
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