School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei, Anhui 230022, People's Republic of China.
J Chem Phys. 2012 Feb 14;136(6):064707. doi: 10.1063/1.3684551.
We investigate the spin transport properties of iron-phthalocyanine (FePc) molecule sandwiched between two N-doped graphene nanoribbons (GNRs) based on the density functional theory and nonequilibrium Green's function methods. Our calculated results clearly reveal that the FePc molecular junction has high spin-filter efficiency as well as negative differential resistance (NDR). The zero-bias conductance through FePc molecule is dominated by the spin-down electrons, and the observed NDR originates from the bias-dependent effective coupling between the FePc molecular orbitals and the narrow density of states of electrodes. The remarkable high spin-filter efficiency and NDR are robust regardless of the edge shape and the width of GNRs, and the N-doping site in GNRs. These predictions indicate that FePc junction holds great promise in molecular electronics and spintronics applications.
我们基于密度泛函理论和非平衡格林函数方法研究了夹在两个氮掺杂石墨烯纳米带（GNRs）之间的铁酞菁（FePc）分子的自旋输运性质。我们的计算结果清楚地表明，FePc 分子结具有高自旋过滤效率和负微分电阻（NDR）。通过 FePc 分子的零偏置电导主要由自旋向下电子控制，观察到的 NDR 源于 FePc 分子轨道和电极窄态密度之间的偏置相关有效耦合。无论 GNRs 的边缘形状和宽度如何，以及 GNRs 中的 N 掺杂位置如何，这种显著的高自旋过滤效率和 NDR 都是稳定的。这些预测表明，FePc 结在分子电子学和自旋电子学应用中具有很大的应用前景。
