LAUSR

Abstract This paper presents the self-consistent field crystal orbital studies of the BN-substituted graphyne nanoribbons (NRs) based on density functional theory. Two kinds of the substitution are considered: one is that the six-membered rings in the graphyne NRs are replaced by the corresponding BN hexagonal rings; another is the substitution of acetylenic linkages by BN units. The calculations show that all the optimized one-dimensional BN-substituted graphyne NRs still keep plane structures. These NRs are semiconductors with non-zero band gaps and their band gaps are wider than those of corresponding graphyne NRs but narrower than those of BNNRs. The substitution of hexagonal rings leads to wider band gap than the substitution of acetylenic linkages. The relationship of band gaps with the ribbon widths is different from different NR patterns. The stabilities of these BN-substituted graphyne NRs monotonically decrease as their widths increase and the molecular dynamics simulations show that these NRs would be stable when T N substituting indeed plays an important role in tuning the electronic structure of graphyne.