The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

Rapid developments of the silicon electronics industry have close to the physical limits and nanotube materials are the ideal materials to replace silicon for the preparation of next generation electronic devices. Boron-carbon-nitrogen nanotubes (BCNNT) can be formed by joining carbon nanotube (CNT) and boron nitride nanotube (BNNT) segments, and BC2N nanotubes have been widely and deeply studied. Here, we employed first-principles calculations based on density function theory (DFT) to study the structure, stability, and electronic properties of ultra thin (4 Å diameter) BC2N nanotubes. Our results showed that the cross sections of BC2N nanotubes can transform from round to oval when CNT and BNNT segments are parallel to the tube axis. It results when the curvature of BNNT segments become larger than CNT segments. Further, we found the stability of BC2N nanotubes is sensitive to the number of B-N bonds, and the phase segregation of BNNT and CNT segments is energetically favored. We also obtained that all (3,3) BC2N nanotubes are semiconductor, whereas (5,0) BC2N nanotubes are conductor when CNT and BNNT segments are perpendicular to the tube axis; and semiconductor when CNT and BNNT segments are parallel to the tube axis. These electronic properties are abnormal when compared to the relative big ones.