Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.14279/4388
Title: | Optical gaps of free and embedded si nanoclusters: density functional theory calculations | Authors: | Hadjisavvas, George C. Idrobo, Juan Carlos Kelires, Pantelis C. |
Major Field of Science: | Engineering and Technology | Keywords: | Porous silicon;Photoluminescence;Silicon nanocrystals | Issue Date: | 9-Sep-2010 | Source: | Physical Review B, 2010, vol. 82, no. 12 | Volume: | 82 | Issue: | 12 | Journal: | Physical Review B | 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 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 |
Appears in Collections: | Άρθρα/Articles |
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