Electronic Structures and Optoelectronic Properties of C/Ge-doped Silicon Nanotubes

YU Zhi-Qiang, ZHANG Chang-Hua, LI Shi-Dong, LIAO Hong-Hua
2015 Journal of Inorganic Materials  
The electronic structures and optoelectronic properties of C/Ge-doped single-walled armchair silicon nanotubes were determined by using first-principles calculations in the framework of density-functional theory. In particular, the calculated results indicate that both pure and C/Ge-doped silicon nanotubes display a direct band gap. The band gap is decreased firstly and then increased for the silicon nanotubes doped with C and Ge, respectively. Moreover, the upper of valence band is mainly
more » ... ibuted by the Si-3p states and the lower of conduction band is primarily occupied by the Si-3p states. The state dielectric constant is improved and the optical absorption shows a red-shifted for the C-doped silicon nanotubes, whereas the state dielectric constant is reduced and the optical absorption shows a blue-shifted for the Ge-doped silicon nanotubes. The results provide an useful theoretical guidance for the applications of single-walled armchair silicon nanotubes in optical detectors.
doi:10.15541/jim20140439 fatcat:ppow5fiaa5ekresrsue7klcpyu