The role of surface terminations on the band structure and optical properties of silicon nanonets

The ab initio calculations are carried out to investigate the effect of hydrogen, oxygen and nitrogen terminations on the properties of the band edge and the values of the band-gap, as well as the oscillator strength of the silicon nanonets (SiNNs). The oxygen functional groups are found to effectively preserve the direct band-gap nature of the SiNNs, and even change the luminescence properties of the silicon nanowires (SiNWs) to the direct band-gap transition. The appreciable oscillator strength of the first direct transition is obtained for the oxygen terminated nanostructure. The study on the electronic states indicates that the variation of the band edge caused by the surface terminations is attributed to the change of the state compositions. These surface modifications are thought to be useful for silicon band-gap engineering in the area of optoelectronics.