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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Control of electron transport by manipulating the conjugated framework
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Control of electron transport by manipulating the conjugated framework

机译：通过操纵共轭框架控制电子传输

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摘要

We present a systematic analysis of molecular level alignments and electron transport characteristics based on the nonequilibrium Green's function (NEGF) approach combined with density functional theory (DFT) for six conjugated molecules (PTP, CPTP, NiPTP, CoPTP4, CoPTP5, and FePTP) containing different types of conjugated frameworks. The conjugated molecules are classified into three groups according to the incorporated component into the conjugated framework where group I, group II, and group III contain antiaromatic, nonaromatic, and aromatic units, respectively. The results show that the combining of non- and antiaromatic components increases the conductance due to the close alignment of the HOMO level relative to the Fermi level. Consequently, the order of current follows the manner of group I > group II > group III ([NiPTP > CoPTP4 > CPTP] > [CoPTP5 > FePTP] > [PTP]). The important feature ernerging from this work is that the distinct response of each group to molecule-contact coupling and applied bias voltage causes distinguishable features of electron transport characteristics and these factors may give an insight into the design of new nanoscale molecular electronic devices.
机译：我们提出了基于非平衡格林函数（NEGF）方法结合密度泛函理论（DFT）的六个共轭分子（PTP，CPTP，NiPTP，CoPTP4，CoPTP5和FePTP）的分子水平排列和电子传输特性的系统分析不同类型的共轭框架。根据结合到共轭框架中的组分，将共轭分子分为三类，其中基团I，基团II和基团III分别包含抗芳族，非芳族和芳族单元。结果表明，由于HOMO能级相对于费米能级的紧密排列，非芳香族成分和抗芳香族成分的结合提高了电导率。因此，电流顺序遵循组I>组II>组III的方式（[NiPTP> CoPTP4> CPTP]> [CoPTP5> FePTP]> [PTP]）。从这项工作中得出的重要特征是，每个基团对分子接触耦合和施加的偏置电压的不同响应会导致电子传输特性具有明显的特征，这些因素可以为新型纳米级分子电子器件的设计提供深刻见识。

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