Theoretical study on boron-nitrogen containing analogues of 6,6,18-graphdiyne

Abstract

The structures and electronic properties are explored for the several boron-nitrogen (BN) containing analogues of 6,6,18-graphdiyne including two-dimensional (2D) sheets and one-dimensional (1D) nanoribbons (NRs) using the self-consistent-field crystal orbital method. The frequency analyses reveal the BN-containing materials are stable structures due to no existence of imaginary frequency. The calculations show that BN doped 6,6,18-graphdiyne sheets are semiconductors with wide band gaps. The semiconducting property is kept for the corresponding 1D NRs except for the NRs constructed only by BN units with zigzag edges. The calculated carrier mobilities of the 2D sheets can reach the order of 105 cm2 V−1 s−1 and are anisotropic. As for the 1D NRs, the carrier mobilities increase monotonously with increasing of the NR widths and are 1–2 orders of magnitude lower than those of the corresponding 2D sheets for the armchair NRs, but the situation is different for the zigzag NRs.