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.
Highlights
The discovery of carbon nanotube (CNT) since 1991 [1] have led to extensive research interest in one dimensional nanometer materials due to their unique properties and potential of applications [2] [3] [4] [5]
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)
Summary
The discovery of CNTs since 1991 [1] have led to extensive research interest in one dimensional nanometer materials due to their unique properties and potential of applications [2] [3] [4] [5]. Luo et al [10] studied the structures and electronic properties of pure (5, 5) and (5, 0) SiNTs with the first principles of density functional method, and found that the conductivity of SiNTs was connected with the chirality of its structure. Yang et al [13] observed the electronic structure and the changes of optical properties by applying different degrees of pre-tension deformation on single-wall armchair (6, 6) SiNTs through density functional theory. As for single-walled armchair SiNTs, doping P can make the energy band gap narrow, enhance electrical conductivity [14], and doping Al can increase the optical absorption bandwidth of SiNTs, and improve the photoelectric properties [15]. The electronic structure and optical properties of (4, 4) - (6, 6) Si/CNTs and (4, 4) - (6, 6) Si/CNTs are studied
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