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

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DOI: 10.4236/cc.2017.54013    1,426 Downloads   3,421 Views  Citations

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.

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Wang, W. , Xu, J. , Zhang, Y. and Li, G. (2017) First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube. Computational Chemistry, 5, 159-171. doi: 10.4236/cc.2017.54013.

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