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.
Highlights
Being the basic material of modern integrated circuit technology for decades, silicon is one of the most important semiconductor materials
Si–O–Si, Si–OH, as well as Si–H are selected as passivation bonds
It is known that Si–H bond is of poor stabilization in the air
Summary
Being the basic material of modern integrated circuit technology for decades, silicon is one of the most important semiconductor materials. Keywords Silicon nanonets Á Oxygen-passivated Á First-principles calculation Á Direct band gap Á Porosity Á Pore array distribution will develop a direct band gap in nanoscale structures. The X–G changes from negative to positive and the CBM moves from X to G, leading to an indirect to direct band gap transition.
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