Control of electron transport by manipulating the conjugated framework
Control of electron transport by manipulating the conjugated framework
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DOI：
10.1021/jp074294n
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发表时间：
2007-10
影响因子：
3.7
通讯作者：
Sang Uck Lee;R. Belosludov;H. Mizuseki;Y. Kawazoe
中科院分区：
文献类型：
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作者：
Sang Uck Lee;R. Belosludov;H. Mizuseki;Y. Kawazoe
我们基于非平衡格林函数 (NEGF) 方法结合密度泛函理论 (DFT)，对包含不同类型共轭框架的六种共轭分子（PTP、CPTP、NiPTP、CoPTP4、CoPTP5 和 FePTP）进行了分子水平排列和电子传输特性的系统分析。根据结合到共轭框架中的组分，共轭分子分为三组，其中第一组、第二组和第三组分别包含反芳香族、非芳香族和芳香族单元。结果表明，由于 HOMO 能级相对于费米能级的紧密排列，非芳香族组分和反芳香族组分的组合增加了电导。因此，电流的顺序遵循组I>组II>组III([NiPTP>CoPTP4>CPTP]>[CoPTP5>FePTP]>[PTP])的方式。这项工作的重要特征是，每个组对分子接触耦合和施加的偏压的不同响应导致了电子传输特性的显着特征，这些因素可以让我们深入了解新的纳米级分子电子器件的设计。
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 emerging 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.