Designing multi-functional devices based on two benzene rings molecule modulated with Co and N atoms
Designing multi-functional devices based on two benzene rings molecule modulated with Co and N atoms
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设计基于Co和N原子调制的两个苯环分子的多功能器件
DOI：
10.1016/j.orgel.2015.04.015
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发表时间：
2015-08-01
影响因子：
3.2
通讯作者：
Chen, Ke-Qiu
中科院分区：
文献类型：
--
作者：
Jiang, Bo;Zhou, Yan-Hong;Chen, Ke-Qiu
利用非平衡绿色函数方法和密度泛函理论研究了由Co和N原子连接的苯环分子器件中的电子输运性质。该分子耦合到两个锯齿形石墨烯纳米电极。结果表明，在低偏压下，共面和垂直两种构象都存在巨磁电阻效应。当苯环的取向从共面位置变为垂直位置时，总电流减小了100个数量级。这表明通过构象控制的分子转换器。另外，通过调节外加磁场，可以实现理想的双自旋过滤效应和整流行为。因此，我们设计的分子结实现了一个多功能器件。从透射谱、分子投影自洽哈密顿态分布等方面对上述现象作了详细的解释。(C)2015 Elsevier B.V.版权所有。
We investigate the electronic transport properties in molecular devices consisting of two phenyl-rings connected by Co and N atoms by using nonequilibrium Green's function method and density function theory. The molecule is coupled to two zigzag graphene nanoribbon electrodes. It is found that giant magnetoresistance effect exists in both the coplanar and the perpendicular conformations at low biases. And the total current decreases a lot, on order of 100, when the orientation of the phenyl ring changes from coplanar site to perpendicular site. This indicates a molecular switcher via conformational control. What's more, perfect dual spin-filtering effect and rectifying behavior can be realized by modulating the external magnetic field. So a multi-functional device is achieved in our designed molecular junction. Detailed explanations via transmission spectra, distribution of molecular projected self-consistent Hamiltonian states are given to the above useful phenomenon. (C) 2015 Elsevier B.V. All rights reserved.