Connecting effect on the charge transport and nonlinear optical properties of heteronanotubes

Carbon/boron nitride heteronanotubes are now at the centre of experimental and theoretical studies because of their tunable properties and diverse applications. Herein, we investigate the charge transport and optical properties of carbon/boron nitride hybrid single- and double-walled nanotubes on the basis of first-principles calculations. Our results reveal that the C/BN heterojunctions with radial junctions parallel (horizontal) to the tube axis have more effects than the perpendicular (vertical) junctions on the charge transport properties of heteronanotubes. Furthermore, we find that the nonlinear optical response can be meaningfully controlled by altering the C/BN content and junction arrangement. In double-walled coaxial heteronanotubes, the interwall interaction is also found to increase the electron and hole transport rates noticeably and to have a major effect on the first hyperpolarizabilities of C/BN heteronanotubes. In contrast with coaxial carbon nanotubes, where the inner constituent is totally shielded by the outer tube, in our studied C/BN coaxial heteronanotubes, the inner shell is only partially shielded by the outer constituent. This study suggests a strategy to high-efficient design heteronanotubes with high charge transport properties and tunable nonlinear optical responses. Moreover, the designed C/BN heteronanotubes can discrete electrons and holes, suggesting their application in solar cell materials.