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has been cited by the following article:

• TITLE: First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube

  AUTHORS: Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

  KEYWORDS: Nanotubes, Electronic Structure, Optical Properties, First-Principles

  JOURNAL NAME: Computational Chemistry, Vol.5 No.4, October 27, 2017

  ABSTRACT: A supercell of a nanotube formed by a carbon nanotube (CNT) and a silicon nanotube (SiNT) is established. The electronic structure and optical properties are implemented through the first-principles method based on the density functional theory (DFT) with the generalized gradient approximation (GGA). The calculated results show that (6, 6) - (6, 6) silicon/carbon nanotubes (Si/CNTs) presented a direct band gap of 0.093 eV, (4, 4) - (6, 6) silicon/carbon nanotubes presented a direct band gap of 0.563 eV. The top of valence band was fundamentally determined by the Si-3p states and C-2p states, and the bottom of conduction band was primarily occupied by the C-2p states and Si-3p states in the Si/CNTs. It was found that (6, 6) - (6, 6) Si/CNTs have smaller energy band gap and better conductivity. Besides, Si/CNTs have satisfactory absorption characteristics and luminous efficiency in ultraviolet band.