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.