并五苯分子连接石墨烯纳米带电极构成器件的自旋输运行为

Spin Transport Properties in Pentacene-Graphene Nanojunctions

利用第一性原理的密度泛函理论与非平衡格林函数方法,研究并五苯分子与锯齿形石墨烯纳米带形成分子器件的自旋输运特性.结果发现,该器件是一个极好的自旋过滤器件,在很宽的偏压范围自旋极化率接近100%.同时也出现了负微分电阻效应,揭示了这些现象的物理机制,研究为设计高性能自旋过滤器件提供了重要的理论指导.

Using spin density functional theory combined with non-equilibrium Green＇ s function technique, we presented spin-polarized transport properties of spintronic device constructed with pentacene molecule sandwiched between Zigzag graphene nanoribbon electrodes. Our theoretical results show that this promising spintronic device is a perfect spin-filtering device with nearly 100% spin filtering efficiency at a wide bias region. Moreover, negative differential resistance behavior can be detected simultaneously in the pentacene molecular device. The mechanisms are proposed for these novel phenomena. Our theoretical finding provides a candidate in the design of a high-performance spin-filtering device.