▎ 摘　　要

Due to the edge states of zigzag graphene nanoribbon (ZGNR), heterojunctions of p- and n-type doped ZGNRs with either high rectification ratios or high spin-filter efficiencies are constructed. Four ZGNR-based heterojunctions are designed theoretically by replacing the edge carbon atoms of two ZGNR electrodes with boron atoms and nitrogen atoms, respectively. The electron-transport properties and the spin-transport properties are studied by applying non-equilibrium Green's function method combined with first principles calculations. The numerical results show that, such heterojunctions show 100% spin-filter efficiencies in the lower negative bias regime. This excellent spin-filter behavior originates from the localized spin-up sub-bands that lie on the Fermi level of boron-doped electrode and lead to a destructive interference of electrons in the scattering region, thereby preventing the spin-up electrons from entering the electrode and leading to a near-zero spin-up current in lower bias regime. When the dopant boron and nitrogen atoms are hydrogenated, the 100% spin-filter efficiency disappears, but the rectification ratio up to 10(6) is obtained. This amazing rectification ratio results from the vanishing overlap of conduction bands of the two electrodes for both spin-up and spin-down sub-bands when the absolute value of the negative bias is greater than 0.4 V.