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https://hdl.handle.net/20.500.14279/4388| Τίτλος: | Optical gaps of free and embedded si nanoclusters: density functional theory calculations |
| Συγγραφείς: | Hadjisavvas, George C. Idrobo, Juan Carlos Kelires, Pantelis C. |
| Major Field of Science: | Engineering and Technology |
| Λέξεις-κλειδιά: | Porous silicon;Photoluminescence;Silicon nanocrystals |
| Ημερομηνία Έκδοσης: | 9-Σεπ-2010 |
| Πηγή: | Physical Review B, 2010, vol. 82, no. 12 |
| Volume: | 82 |
| Issue: | 12 |
| Περιοδικό: | Physical Review B |
| Περίληψη: | 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 highest occupied molecular orbital-lowest unoccupied molecular orbital 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 in the gaps, particularly in combination. |
| URI: | https://hdl.handle.net/20.500.14279/4388 |
| ISSN: | 1550235X |
| DOI: | 10.1103/PhysRevB.82.125310 |
| Rights: | © The American Physical Society |
| Type: | Article |
| Affiliation: | Vanderbilt University Cyprus University of Technology Oak Ridge National Laboratory |
| Publication Type: | Peer Reviewed |
| Εμφανίζεται στις συλλογές: | Άρθρα/Articles |
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