We perform the first-principles calculations within the framework of density functional theory to determine the electronic structure and optical properties of P-doped and B-doped silicon nanotubes. The results indicate that the electronic structure and optical properties of P-doped and B-doped silicon nanotubes are sensitive to the impurity composition. In particular, when doped with P or B, obviously the band gap decreases and the conductivity enhanced, the P-doped and B-doped silicon nanotubes displays a closer band structure and the unit cell volume of doped silicon nanotubes increased than before doping, the change depends on the doping charge and Si-Si bond length dSi-Si. Moreover, the dielectric constant decreases and increased when doped P and B, the optical absorption peak obviously has a blue shift and red shift respectively. The calculated results provide important theoretical guidance for the applications of Uv detector and the solar cell in optical detectors.
Density Functional Theory Research of the Electronic Structure of Armchair Type Multi-Walled Silicon Nanotubes