Open AccessThe electronic structure and optical properties of P-doped silicon nanotubes
Author(s) -
Zhiqiang Yu,
Changhua Zhang,
Lang Jian-Xun
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.067102
Subject(s) - materials science , doping , silicon , band gap , electron , electronic band structure , direct and indirect band gaps , strained silicon , electronic structure , semimetal , optoelectronics , condensed matter physics , nanotechnology , crystalline silicon , physics , amorphous silicon , quantum mechanics
We perform first-principles calculations in the framework of density-functional theory to determine the effects of P doping on the electronic structure and optical properties of single-walled armchair silicon nanotubes. The calculated results indicate that the band-gap of single-walled armchair silicon nanotubes changes from indirect to direct one, with the P element doped. The top of valence band is determined mainly by the Si-3p electrons, and the bottom of conduction band is occupied by the Si-3p electrons and Si-3s electrons. Moreover, the band gap of single-walled armchair silicon nanotubes decreases and the optical absorption is red-shifted, with the P element doped. The results provide useful theoretical guidance for the applications of silicon nanotubes in optical detectors.