科研Electronic_Structures_of_BC2N_Nanoribbons1.pdfVIP

ARTICLE pubs.acs.org/JPCC Electronic Structures of BC N Nanoribbons 2 Peng Lu, Zhuhua Zhang, and Wanlin Guo* Institute of Nano Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, People’s Republic of China ABSTRACT: We reveal a rich variety of electronic and magn- etic properties of H-terminated BC2N nanoribbons (BC2NNRs) by using extensive first-principles calculations. Zigzag edged BC NNRs (z-BC NNRs) can be semiconducting 2 2 or metallic depending on the alignment of edge atoms. In particular, magnetic and even half-metallic behaviors can appear in some edged z-BC2NNRs when the ribbon width is over a critical value. Armchair-edged BC2NNRs also can be semicon- ducting or metallic but determined by the proportion of carbon, nitrogen, and boron atoms in the ribbons. The band gaps of all semiconducting BC2NNRs can be explained by a universal mechanism that is due to the charge polarization between the opposite edges, which is impaired with increasing ribbon width. 1. INTRODUCTION type II BC2N sheets are the most stable ones among the three isomers as the C-C and B-N bonds in this structure are For applications in nanodevices, quasi-one-dimensional ma- terials are superior to other types of materials in unique structures optimally matched. As a result, the C atoms and BN pairs form an