Rectifying Performance and Negative Differential Resistance Behavior of Doping Atoms Effect in Polyphenyls

The properties of two polyphenyls doped with nitrogen and boron atoms, which are connected by an alkane chain, are investigated by the non-equilibrium Green’s function method combined with the density functional theory. It has been found that the doped sites have significant effects on the current–voltage characteristics. For models with the N(B) near the alkane chain, the rectification ratio is smaller, but the rectifying performance of models with the N(B) far away from the alkane chain is tremendously enhanced and rectification ratios can reach 280, alongside negative differential resistance behavior. The mechanisms for these phenomena are explained by transmission spectra, the molecular projected self-consistent Hamiltonian eigenstates, electrostatic potential distribution, and projected density of states.