Half-metallicity and perfect spin-filtering effect based on vacancy interference in boron-phosphide nanoribbon: A first-principle study

Abstract

Edge states and vacancy-induced defect states simultaneously occur near Fermi level of boron-phosphide nanoribbon (BPNR) when there is a vacancy in it, which is a compromise of two important influencing factors for electronic property modulation. Based on density functional theory, the effects of mono-vacancy on electronic structure of zigzag/armchair BPNRs have been investigated. Calculation results indicate that effects of the vacancy on electronic property of the system is mainly depended on edge configuration of the ribbon. Half-metallicity can be realized in zigzag BPNR with phosphorus vacancy. Furthermore, it is found that charge injection and transverse electric field can raise spin-polarization of zigzag BPNR with boron vacancy near rich-B edge. Most interestingly, it exhibits perfect bipolar spin filtering effect for the case of zigzag BPNR with a boron vacancy near rich-P edge.