Based on first-principles calculations,the bias-induced evolutions of hybrid interface states inπ-conjugated tricene and in insulating octane magnetic molecular junctions are investigated.Obvious bias-induced splitti...Based on first-principles calculations,the bias-induced evolutions of hybrid interface states inπ-conjugated tricene and in insulating octane magnetic molecular junctions are investigated.Obvious bias-induced splitting and energy shift of the spin-resolved hybrid interface states are observed in the two junctions.The recombination of the shifted hybrid interface states from different interfaces makes the spin polarization around the Fermi energy strongly bias-dependent.The transport calculations demonstrate that in theπ-conjugated tricene junction,the bias-dependent hybrid interface states work efficiently for large current,current spin polarization,and distinct tunneling magnetoresistance.But in the insulating octane junction,the spin-dependent transport via the hybrid interface states is inhibited,which is only slightly disturbed by the bias.This work reveals the phenomenon of bias-induced reconstruction of hybrid interface states in molecular spinterface devices,and the underlying role of conjugated molecular orbitals in the transport ability of hybrid interface states.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11974215,21933002,and 11874242)the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2019MA043)。
文摘Based on first-principles calculations,the bias-induced evolutions of hybrid interface states inπ-conjugated tricene and in insulating octane magnetic molecular junctions are investigated.Obvious bias-induced splitting and energy shift of the spin-resolved hybrid interface states are observed in the two junctions.The recombination of the shifted hybrid interface states from different interfaces makes the spin polarization around the Fermi energy strongly bias-dependent.The transport calculations demonstrate that in theπ-conjugated tricene junction,the bias-dependent hybrid interface states work efficiently for large current,current spin polarization,and distinct tunneling magnetoresistance.But in the insulating octane junction,the spin-dependent transport via the hybrid interface states is inhibited,which is only slightly disturbed by the bias.This work reveals the phenomenon of bias-induced reconstruction of hybrid interface states in molecular spinterface devices,and the underlying role of conjugated molecular orbitals in the transport ability of hybrid interface states.
