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

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  1. 1 School of Science, Xi’an University of Posts and Telecommunications, Xi'an, China
  2. 2 School of Science, China University of Petroleum, Qingdao, China
Computational Chemistry·Volume 05, Issue 4·Pages 159–171·Published 26 October 2017·DOI10.4236/cc.2017.54013
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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.

KeywordsNanotubesElectronic StructureOptical PropertiesFirst-Principles
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