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

作者：Wang, Yue; Zhou, Baoyan; Yao, Xinhua; Huang, Gang; Zhang, Juan; Shao, Qingyi^*

来源：Chemical Physics Letters, 2014, 616: 61-66.

DOI：10.1016/j.cplett.2014.09.055

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 B-N 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.

• 出版日期2014-11-25
• 单位华南师范大学