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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 |
| Εμφανίζεται στις συλλογές: | Άρθρα/Articles |
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