Crystal Orbital Study on one-dimensional β-graphyne and its BN-substituted derivatives

In this study, one-dimensional (1D) β-graphyne (βGY) Nanoribbons (NRs) and its three types of BN-substituted derivatives are investigated by the self-consistent-field Crystal Orbital (SCF-CO) method. To the authors’ knowledge, little information about the structural, electronic and transport properties of the 1D βGY NRs and BN-substituted βGY derivatives has been reported before. The phonon analysis shows that these 1D NRs should be dynamically stable. The structures with more BN pairs are believed to be more stable. The BN substituted positions and the edge structures have great impact on the electronic properties of the studied NRs. These NRs can be conductors, semiconductors or insulators. It is found that the metallic NR with sp2 hybridized C atoms substituted by BN units has high superconducting transition temperature which is even higher than those of alkali-doped C60 complexes. The mobilities of charge carriers for these NRs are also calculated. The band structures and the mobilities of 1D NRs are compared with those of the corresponding two-dimensional (2D) slabs.