Theoretical study of electron transport properties of bimolecular junctions: Effect of molecular arrangement and species
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- 作者：Shundong Yuan<sup>asup><sup> ; sup><sup>yuansd@upc.edu.cn" class="auth_mail" title="E-mail the corresponding authorsup> ; Shiyan Wang<sup>asup> ; Yudou Wang<sup>asup> ; Zhijie Xu<sup>asup> ; Qidan Ling<sup>bsup><sup> ; sup><sup>lingqd@fjnu.edu.cn" class="auth_mail" title="E-mail the corresponding authorsup>
- 关键词：Bimolecular junction ; Density functional theory ; Nonequilibrium Green&rsquo ; s function ; Electron-transport property
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：113
- 期：Complete
- 页码：53-59
- 全文大小：2111 K
文摘
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Electron-transport properties of several bimolecular junctions are investigated.
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Effect of the arrangement and species of two planar molecules are compared.
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Bimolecular conductance at different arrangements is related with respective HLGs.
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Molecular species can affect the conductance behavior for two adopted arrangements.