中国物理B ›› 2009, Vol. 18 ›› Issue (2): 501-505.doi: 10.1088/1674-1056/18/2/020

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Electronic transmission of three-terminal pyrene molecular bridge

Katsunori Tagami1, Masaru Tsukada1, Terence Kin Shun Wong2, 王利光3, 张秀梅3   

  1. (1)Nano Technology Research Centre, Waseda University, Tokyo 162-00041, Japan; (2)School of Electrical and Electronic Engineering, Nanyang Technological University, 639798, Singapore; (3)School of Science, Jiangnan University, Wuxi 214122, China
  • 收稿日期:2008-07-21 修回日期:2008-08-06 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project supported by the State Key Development Program for Basic Research of China (973 Project, Grant No 2003CB716204), the International Corporation Project of the Education Department (Grant No 20060360563), the Key Laboratory of Advanced Photonic and

Electronic transmission of three-terminal pyrene molecular bridge

Wang Li-Guang(王利光)a)†, Zhang Xiu-Mei(张秀梅)a), Terence Kin Shun Wongb), Katsunori Tagamic), and Masaru Tsukadac)   

  1. a School of Science, Jiangnan University, Wuxi 214122, China; b School of Electrical and Electronic Engineering, Nanyang Technological University, 639798, Singapore; c Nano Technology Research Centre, Waseda University, Tokyo 162-00041, Japan
  • Received:2008-07-21 Revised:2008-08-06 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by the State Key Development Program for Basic Research of China (973 Project, Grant No 2003CB716204), the International Corporation Project of the Education Department (Grant No 20060360563), the Key Laboratory of Advanced Photonic and

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摘要： This paper investigates theoretically the electronic transmission spectra of the three terminal pyrene molecular bridge and the quantum current distribution on each bond by the tight-binding model based on nonequilibrium Green's function and the quantum current density approach, in which one π molecular orbital is taken into account per carbon atom when the energy levels and HOMO-LUMO gap are obtained. The transmission spectra show that the electronic transmission of the three terminal pyrene molecular bridge depends obviously on the incident electronic energy and the pyrene eigenenergy. The symmetrical and oscillation properties of the transmission spectra are illustrated. A novel plus-minus energy switching function is found. The quantum current distribution shows that the loop currents inside the pyrene are induced, and some bond currents are much larger than the input and the output currents. The reasons why the loop currents and the larger bond currents are induced are the phase difference of the atomic orbits and the degeneracy of the molecular orbits. The calculations illustrate that the quantum current distributions are in good agreement with Kirchhoff quantum current conservation law.

关键词: pyrene, three terminals, electronic transmission, current distribution

Abstract: This paper investigates theoretically the electronic transmission spectra of the three terminal pyrene molecular bridge and the quantum current distribution on each bond by the tight-binding model based on nonequilibrium Green's function and the quantum current density approach, in which one $\pi$ molecular orbital is taken into account per carbon atom when the energy levels and HOMO-LUMO gap are obtained. The transmission spectra show that the electronic transmission of the three terminal pyrene molecular bridge depends obviously on the incident electronic energy and the pyrene eigenenergy. The symmetrical and oscillation properties of the transmission spectra are illustrated. A novel plus-minus energy switching function is found. The quantum current distribution shows that the loop currents inside the pyrene are induced, and some bond currents are much larger than the input and the output currents. The reasons why the loop currents and the larger bond currents are induced are the phase difference of the atomic orbits and the degeneracy of the molecular orbits. The calculations illustrate that the quantum current distributions are in good agreement with Kirchhoff quantum current conservation law.

Key words: pyrene, three terminals, electronic transmission, current distribution

中图分类号:  (Molecular electronic devices)

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