Structures, electronic properties and charge carrier mobility of graphdiyne-like BN nanoribbons

Abstract

In this study, one-dimensional (1D) graphdiyne-like BN (BN-diBN) nanoribbons (NRs) with armchair and zigzag edges are studied using the self-consistent field crystal orbital method based on the density functional theory. The structures, stabilities, electronic properties and charge carrier mobility of these NRs with different widths are investigated and compared to their isoelectronic equivalents, namely, the corresponding graphdiyne NRs. The formation of most of the BN-diBN NRs is energetically favorable according to the calculated Gibbs free energies. The stabilities of these BN-diBN NRs increase as their widths increase. The calculations show that the BN-diBN strips are all semiconductors with wide band gaps. The variation of the band gaps with respect to the NR widths is different for the two patterns of BN-diBN NRs. The mobilities of charge carriers for these BN-diBN NRs are calculated based on the deformation potential theory and effective mass approach. The mobilities are not the monotonic function of the NR widths and have different dependencies on the NR widths for BN-diBN NRs with different edge structures. It is found that the armchair and zigzag BN-diBN NRs are more favorable for the transportation of holes and electrons, respectively.