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First-Principles Study of the Band Gap Structure of Oxygen-Passivated Silicon Nanonets

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Author(s): Lin Linhan | Li DeXing | Feng Jiayou

Journal: Nanoscale Research Letters
ISSN 1931-7573

Volume: 4;
Issue: 5;
Start page: 409;
Date: 2009;
Original page

Keywords: Silicon nanonets | Oxygen-passivated | First-principles calculation | Direct band gap | Porosity | Pore array distribution

ABSTRACT
Abstract 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.

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