Novel structure and abnormal electronic properties of ultra-thin BC2N nanotubes from first-principles investigation

Here, we employed first-principles calculations to investigate the structure, stability and electronic properties of ultra-thin BC2N nanotubes. We obtained a novel, screwy, helicoidal and cyclical (as the structure of DNA molecule) structure that had not been reported in previous studies. Further, we found the stability of ultra-thin BC2N nanotubes depends on not only the number of BN bonds but also the arrange modes of CNT and BNNT segments. Our results also showed the electronic properties of ultra-thin BC2N nanotubes are tunable and abnormal when compared to the relative big ones.