Characteristics of electronic and spin-independent linear conductance in conjugated aromatic polymer based molecular device
Characteristics of electronic and spin-independent linear conductance in conjugated aromatic polymer based molecular device
复制标题
基于共轭芳香族聚合物的分子器件中电子和自旋无关线性电导的特性
DOI：
10.1016/j.orgel.2018.10.045
复制
发表时间：
2019-02
影响因子：
3.2
通讯作者：
Long Mengqiu
中科院分区：
文献类型：
--
作者：
Chen Tong;Li Quan;Xu Liang;Zhang Yao;Xu Zhonghui;Zhang Yingbin;Wang Lingling;Long Mengqiu
采用非平衡绿色函数方法结合密度泛函理论，研究了由2-TBQP、一维共轭芳香族聚合物（CAP）和二面角为180°的一维共轭芳香族聚合物（CAP）构成的分子器件在两个半无限大的锯齿状边缘石墨烯纳米颗粒（zGNR）电极之间的电子输运和自旋相关的电子输运.结果表明，所提出的1D-CAP模型表现出有趣的线性导电行为，这是远远大于其他两个模型。这种有趣的线性电流-电压特性可以用前线轨道的离域空间分布和电子传输路径的分离来解释。此外，它也表明，自旋-电荷输运可以通过在zGNR电极中进行磁配置调制。这些模型表现出许多自旋相关的行为，如单自旋电导、双自旋过滤和自旋无关的线性电导。上述自旋分辨结果的相应机制可以从自旋透射谱和自旋密度等值面的分离两个方面进行分析和讨论。
Using the non-equilibrium Green's function formalism combined with density-functional theory, we performed a theoretical research to study the electronic and spin-dependent electron transport of a molecular device constructed from a 2-TBQP, 1D-conjugated aromatic polymer(CAP) and 1D-CAP with dihedral angle being 180° sandwiched between two semiinfinite zigzag-edged graphene nanoribbon (zGNR) electrodes. Results show that the proposed 1D-CAP model exhibits an interesting linear conductive behavior, which is much larger than other two models. The intriguing linear current-voltage characteristic can be explained by the well delocalized spatial distribution of frontier orbitals and the separation of electron transmission pathways. Moreover, it's also shown that the spin-charge transport can be modulated by performing the magnetic configuration in zGNR electrodes. The proposed models show many spin related behaviors, such as single spin conductance, dual spin filter and spin-independent linear conductance. The corresponding mechanisms of the above mentioned spin-resolved results can be analyzed and discussed in terms of the spin transmission spectra and the separation of isosurfaces of spin density of these systems.
登录
查看更多内容
定制锯齿形石墨烯纳米带中的完美旋转过滤器
影响因子：
--
作者：
Kang D;Wang B;Xia C;Li H
通讯作者：
Li H
旋转过滤器和负微分电阻对铁取代锯齿形石墨烯纳米带的影响
影响因子：
2.6
作者：
Yan, Shen-Lang;Long, Meng-Qiu;Zhang, Xiap-Jiao;Xu, Hui
通讯作者：
Xu, Hui
影响因子：
15
作者：
Bhola, Radha;Payamyar, Payam;King, Benjamin T.
通讯作者：
King, Benjamin T.
影响因子：
10.8
作者：
Batra, Arunabh;Darancet, Pierre;Venkataraman, Latha
通讯作者：
Venkataraman, Latha
设计基于Co和N原子调制的两个苯环分子的多功能器件
影响因子：
3.2
作者：
Jiang, Bo;Zhou, Yan-Hong;Chen, Ke-Qiu
通讯作者：
Chen, Ke-Qiu