First-Principles Study of the Band Gap Structure of Oxygen-Passivated Silicon Nanonets
Department of Materials Science and Engineering, Key Lab of Advanced Materials, Tsinghua University, Beijing, 100084, China
Nanoscale Research Letters 2009, 4:409-413 doi:10.1007/s11671-009-9259-0Published: 6 February 2009
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.