The optical gaps of free and embedded Si Nanoclusters
Journal Article
·
· Physical Review B
- ORNL
- Cyprus University of Technology
- Vanderbilt University
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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 991182
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 12 Vol. 82; ISSN 1098-0121; ISSN 1550-235X
- Country of Publication:
- United States
- Language:
- English
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