中国物理B ›› 2013, Vol. 22 ›› Issue (2): 28504-028504.doi: 10.1088/1674-1056/22/2/028504

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Switching properties of bi-OPE-monothiol molecular junctions: Substituent effects and improvement of open-close ratio

傅潇潇, 张丽霞, 李宗良, 王传奎   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • 收稿日期:2012-07-11 修回日期:2012-08-21 出版日期:2013-01-01 发布日期:2013-01-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10804064 and 10974121) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010AZ002).

Switching properties of bi-OPE-monothiol molecular junctions: Substituent effects and improvement of open-close ratio

Fu Xiao-Xiao (傅潇潇), Zhang Li-Xia (张丽霞), Li Zong-Liang (李宗良), Wang Chuan-Kui (王传奎)   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Received:2012-07-11 Revised:2012-08-21 Online:2013-01-01 Published:2013-01-01
  • Contact: Li Zong-Liang, Wang Chuan-Kui E-mail:lizongliang@sdnu.edu.cn; ckwang@sdnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10804064 and 10974121) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010AZ002).

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摘要： The electronic transport properties of a new kind of molecular switches -bi-OPE-monothiol molecular switches -were studied by applying first-principles calculations and generalized elastic scattering Green's function. The numerical results show that, for a bi-OPE-molecule junction, the offset face-to-face configuration induces more delocalized molecular orbitals, and results in higher conductivity than the parallel face-to-face configuration, so it can be used as a molecular switch. The side substituent groups containing more delocalized electrons can strengthen the intermolecular coupling and raise the conductivities of bi-OPE-monothiol molecular devices. On the basis of the investigations, we find a scheme to enhance the open-close ratios of bimolecular switches.

关键词: bimolecular junction, electronic transport properties, switching properties

Abstract: The electronic transport properties of a new kind of molecular switches -bi-OPE-monothiol molecular switches -were studied by applying first-principles calculations and generalized elastic scattering Green's function. The numerical results show that, for a bi-OPE-molecule junction, the offset face-to-face configuration induces more delocalized molecular orbitals, and results in higher conductivity than the parallel face-to-face configuration, so it can be used as a molecular switch. The side substituent groups containing more delocalized electrons can strengthen the intermolecular coupling and raise the conductivities of bi-OPE-monothiol molecular devices. On the basis of the investigations, we find a scheme to enhance the open-close ratios of bimolecular switches.

Key words: bimolecular junction, electronic transport properties, switching properties

中图分类号:  (Molecular electronic devices)

  • 85.65.+h
73.63.-b (Electronic transport in nanoscale materials and structures) 31.15.xv (Molecular dynamics and other numerical methods)