Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Page Number
125310
Volume
82
Issue
12
Abstract
The optical gaps of free and embedded Si nanoclusters are studied within the time-dependent local-density approximation. The effects of deformation, the bonding of individual O atoms on the surface, and coverage by SiO$_2$ layers on the HOMO-LUMO and optical gaps are systematically compared. It is found that all three can have a significant impact. Oxygen bonded to the surface and deformation cause the greatest reduction of the gaps, particularly in combination.