The structural evolution process and the electronic properties of armchair silicon nanotubes

• The (n,n)@(2n,2n) tubes have large binding energies per atom.
• All tubes are semiconductors.
• Band gaps decrease with the increase of diameter and from short to long nanotubes.

The structural evolution process of the capped armchair single- and double-walled SiNTs grown from silicon clusters was investigated using the DFT method. The evolution process was described quantitatively by monitoring change of the geometry structures. The initial structural configuration of the single- and double-walled SiNTs was determined by optimizing structure of the small silicon clusters. The evolution process of the SWSiNTs is through forming tubular clusters with a global reconstruction from structure of the double-rings. Then, it elongates through the layer-by-layer growth process with local reconstructions. Eventually, the infinite SiNTs can be constructed with corresponding repeat unit, designed by the periodic characteristics on the basis of tubular clusters. Eventually, All of the SiNTs have a narrow band gap. From calculation of band structure, the band gap which occurs oscillations and gradually decreases with increase of the diameter, length, and the number of walls.