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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >In Silico Test of Different Derivatives of Donor-sigma-Acceptor System To Realize Bipolar and Unipolar Spin Rectifier
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In Silico Test of Different Derivatives of Donor-sigma-Acceptor System To Realize Bipolar and Unipolar Spin Rectifier

机译：在供体 - Σ-inceriveor系统的不同衍生物的硅测试中实现双极和单极旋转整流器

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摘要

Herein, we report for the first time the underlying mechanism of realizing a bipolar rectifier from a donor a acceptor system (11-metcaptoundeca-2,4,8,10-tetraenenitrile) in a configuration where the spins of the magnetic electrodes are kept parallel. To find out the role of the a bond on the unique spin polarized quantum transport properties, we have critically examined how a shift in the position of the a bond in the same molecular skeleton can lead to the transformation of a bipolar rectifier to a unipolar one. It has alSo been noticed that the addition of another a bond in the said molecular skeleton can change the transport properties further. In this case, the new device Shows bias specific rectification in both the spin channels and in particular, the rectification ratio (42) associated with the down spin channel is appreciably high. Our analyses reveal that both the position and number of the a bond can modify the relative abundance of the 2p-density of states of the individual carbon atoms near the Fermi level of the left and right side Fe (100) electrodes which actually is accountable for the realization of such interesting device characteristics. The projected device density of states, transmission spectra and transmission eigenstates also corroborate nicely with the present in-silico observation. All the calculations are performed with 'density functional-theory based nonequilibrium Green functions technique.
机译：在此，我们首次报告了在磁性电极的旋转保持平行的构造中，从供体A受体系统（11-metcaptoundeca-2,4,8,10-10-四烯腈）实现双极整流器的潜在机制。为了了解键对独特的自旋极化量子传输特性的作用，我们重视了如何在相同分子骨架中的键的位置的变化可以导致双极整流器转换为单极的一个。还注意到，在所述分子骨架中添加另一种键可以进一步改变运输性能。在这种情况下，新设备在自旋通道中示出了偏置特定整流，特别地，与下旋转通道相关联的整流比（42）明显高。我们的分析表明，键的位置和数量都可以改变左侧和右侧Fe（100）电极的Fermi水平附近的各个碳原子的状态的2P密度的相对丰度，其实际上是负责任的实现如此有趣的装置特征。预计的状态，透射光谱和透射率特征的密度也与当前的硅观察结果很好地证实。所有计算都以“基于密度函数理论的非基准绿色功能技术执行。

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