Control of Electron Transport by Manipulating the Conjugated Framework

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• 作者：Sang Uck Lee ; Rodion V. Belosludov ; Hiroshi Mizuseki ; Yoshiyuki Kawazoe
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：October 25, 2007
• 年：2007
• 卷：111
• 期：42
• 页码：15397 - 15403
• 全文大小：509K
• 年卷期：v.111,no.42(October 25, 2007)
• ISSN：1932-7455

文摘

We present a systematic analysis of molecular level alignments and electron transport characteristics basedon 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 typesof conjugated frameworks. The conjugated molecules are classified into three groups according to theincorporated component into the conjugated framework where group I, group II, and group III containantiaromatic, nonaromatic, and aromatic units, respectively. The results show that the combining of non- andantiaromatic components increases the conductance due to the close alignment of the HOMO level relativeto 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 thiswork is that the distinct response of each group to molecule-contact coupling and applied bias voltage causesdistinguishable features of electron transport characteristics and these factors may give an insight into thedesign of new nanoscale molecular electronic devices.