First-Principles Study of the Band Gap Structure of Oxygen-Passivated Silicon Nanonets
| Autor: | Linhan Lin, DeXing Li, Jiayou Feng |
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| Rok vydání: | 2008 |
| Předmět: |
First-principles calculation
Nanostructure Materials science Passivation Silicon Band gap chemistry.chemical_element Nanochemistry Nanotechnology Materials Science(all) lcsh:TA401-492 General Materials Science Direct band gap Nano Express business.industry Dangling bond Condensed Matter Physics Silicon nanonets chemistry Pore array distribution Oxygen-passivated Optoelectronics Direct and indirect band gaps Density functional theory lcsh:Materials of engineering and construction. Mechanics of materials business Porosity |
| Zdroj: | Nanoscale Research Letters Nanoscale Research Letters, Vol 4, Iss 5, Pp 409-413 (2009) |
| ISSN: | 1931-7573 |
| Popis: | A net-like nanostructure of silicon named silicon nanonet was designed and oxygen atoms were used to passivate the dangling bonds. First-principles calculation based on density functional theory with the generalized gradient approximation (GGA) were carried out to investigate the energy band gap structure of this special structure. The calculation results show that the indirect–direct band gap transition occurs when the nanonets are properly designed. This band gap transition is dominated by the passivation bonds, porosities as well as pore array distributions. It is also proved that Si–O–Si is an effective passivation bond which can change the band gap structure of the nanonets. These results provide another way to achieve a practical silicon-based light source. |
| Databáze: | OpenAIRE |
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