A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes.
A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes.
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DOI：
10.1039/d0cp00238k
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发表时间：
2020-03
期刊：
影响因子：
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通讯作者：
Xiaoyue Liu;Jueming Yang;Xingwu Zhai;Hong-Xia Yan;Yanwen Zhang;Long Zhou;J. Wan;Guixian Ge;Guanghou Wang
中科院分区：
文献类型：
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作者：
Xiaoyue Liu;Jueming Yang;Xingwu Zhai;Hong-Xia Yan;Yanwen Zhang;Long Zhou;J. Wan;Guixian Ge;Guanghou Wang
利用密度泛函理论，研究了四硫富瓦烯（TTF）单分子通过四种不同的结与锯齿形石墨烯纳米管电极连接而成的分子器件。有趣的是，一些器件表现出半金属特性，可以产生完美的自旋过滤效应和显著的负微分电阻特性。电流-电压特性表明，这四种器件具有不同的自旋电流值。我们发现，所有的TTF分子由于与四个器件中的电极的相互作用而被拉伸。这导致三种器件的费米能级下移到价带，因此，这些器件表现出半金属特性。不同自旋电流值的潜在机制归因于不同的电子传输路径（通过化学键或通过原子之间的跳跃）。这些结果表明，器件的性能和电导由不同的结控制。我们的工作为设计高性能的自旋注入分子器件提供了一条有效的途径。
Through the density functional theory, we studied molecular devices composed of single tetrathiafulvalene (TTF) molecules connected with zigzag graphene nanoribbon electrodes by four different junctions. Interestingly, some devices have exhibited half-metallic behavior and can bring out a perfect spin filtering effect and remarkable negative differential resistance behavior. The current-voltage characteristics show that these four devices possess different spin current values. We found that all the TTF molecules were stretched due to interactions with the electrodes in the four devices. This leads to the Fermi levels of the three devices being down-shifted to the valence band; therefore, these devices exhibit half-metallic properties. The underlying mechanisms of the different spin current values are attributed to the different electron transmission pathways (via chemical bonds or through hopping between atoms). These results suggest that the device properties and conductance are controlled by different junctions. Our work predicts an effective way for designing high-performance spin-injected molecular devices.