Electronic transport properties of boron and nitrogen pair co-doped 6,6,12-graphyne nanosheet from first principles

The electronic transport properties of boron and nitrogen (B-N) pair co-doped 6,6,12-graphyne have been investigated comprehensively by means of the density functional theory combined with the non-equilibrium Green's function method. In previous studies, the 6,6,12-graphyne represents a small carrier effective mass and high carrier mobility, and its limit in electronic application caused by the closed band gap can be broken through by B-N pair co-doping. It is found that the B-N pair co-doped 6,6,12-graphyne exhibits anisotropic current. The current along the armchair direction is much stronger than that in the zigzag direction. Intriguingly, the current-voltage characteristics generically exhibit a negative differential resistance effect, regardless of the B-N pair doping conformations. In addition, a current rectification effect is observed in the two-probe device models based on the B-N pair co-doped 6,6,12-graphyne. Our results reveal that both the current and rectification effect are intimately connected with the transmission peaks appearing near the Fermi level. These findings suggest that the B-N pair co-doped 6,6,12-graphyne is a promising material for microelectronic device design.