中国物理B ›› 2010, Vol. 19 ›› Issue (6): 67305-067305.doi: 10.1088/1674-1056/19/6/067305

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Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

李宗良, 李怀志, 马勇, 张广平, 王传奎   

  1. Physics and Electronics College, Shandong Normal University, Jinan 250014, China
  • 收稿日期:2009-10-23 出版日期:2010-06-15 发布日期:2010-06-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos.~10804064 and 10674084).

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

Li Zong-Liang(李宗良)†, Li Huai-Zhi(李怀志)‡, Ma Yong (马勇), Zhang Guang-Ping(张广平), and Wang Chuan-Kui(王传奎)*   

  1. Physics and Electronics College, Shandong Normal University, Jinan 250014, China
  • Received:2009-10-23 Online:2010-06-15 Published:2010-06-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos.~10804064 and 10674084).

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摘要： A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na {\it et al.} [\wx{Nanotechnology}{18} 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.

Abstract: A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.

Key words: hydration effect, electronic transport properties, oligomeric phenylene ethynylene, molecular junction

中图分类号:  (Molecular electronic devices)

  • 85.65.+h
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 72.80.Le (Polymers; organic compounds (including organic semiconductors)) 71.20.Rv (Polymers and organic compounds)