Helical Carbon Segment in Carbon–Boron–Nitride Heteronanotubes: Structure and Nonlinear Optical Properties

Abstract

This includes the test for functionals, structure diagram of PA-n and HA-n, first hyperpolarizabilities of HA-n and PA-n, BN-segment contributions for the crucial transition-state orbitals, first hyperpolarizabilities of individual BN/C segments in HA-5 and HA-7, proportion of C segment, polarizabilities of HA-n and PA-n.

Recent development in 2D materials beyond graphene

“…Till now, doping is a greatest possible process to recreate the energy band gap in the corresponding material. The doping method could be achieved by plasma ion implantation method [421]. The atoms from doping materials combine with the BNNSs that may be possible to lead the construction of many different layered structures and develop the semiconductor properties for electronic applications [421].…”

The interaction between Boron-carbon-nitride heteronanotubes and lithium atoms: Role of composition proportion

“…Generally, these heteronanotubes are considered as the substitution of CNT segments by BN segments with a suitable formation proportion [22][23][24][25][26][27][28]. Recently, our study indicates that the N-connecting pattern of the BN-segment linking to the C-segment is an efficient way to decrease the transition energy which might be a suitable strategy to enhance the NLO response of heterojunction nanotubes [29][30][31]. However, it is worthy of note that the investigation on the interaction between BCN and metal atoms is rare up to now.…”

Tuning the Nonlinear Optical Response of Graphitic Carbon Nitride by Doping Li Atoms

“…57,58 Noted that the Coulomb-attenuated hybrid exchange-correlation function (CAM-B3LYP 59,60 ) is developed to overcome these limitations, and is appropriate for predicting the NLO property of large conjugation systems, for example, in fullerene dimers 61 and similar heteronanotubes. 27,62 Therefore, the polarizability and the first hyperpolarizability were calculated by using an analytical CAM-B3LYP/6-31+G(d) approach, together with the transition energy ΔE, oscillator strength f 0 , and the difference of the dipole moment Δμ between the ground state and the crucial excited state with the largest oscillator strength, all calculated with the TD-CAM-B3LYP method at the same basis set. All of the calculations were performed by the Gaussian09 program package.…”