Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes

Heterostructures may exhibit completely new physical properties that may be otherwise absent in their individual component materials. However, how to precisely grow or assemble desired complex heterostructures is still a significant challenge. In this work, the collision dynamics of a carbon nanotube and a boron nitride nanotube under different collision modes were investigated using the self-consistent-charge density-functional tight-binding molecular dynamics method. The energetic stability and electronic structures of the heterostructure after collision were calculated using the first-principles calculations. Five main collision outcomes are observed, that is, two nanotubes can (1) bounce back, (2) connect, (3) fuse into a defect-free BCN heteronanotube with a larger diameter, (4) form a heteronanoribbon of graphene and hexagonal boron nitride and (5) create serious damage after collision. It was found that both the BCN single-wall nanotube and the heteronanoribbon created by collision are the direct band-gap semiconductors with the band gaps of 0.808 eV and 0.544 eV, respectively. These results indicate that collision fusion is a viable method to create various complex heterostructures with new physical properties.