The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

doi:10.1088/1674-1056/20/12/127304

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 127304-127304.doi: 10.1088/1674-1056/20/12/127304

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

张广平, 胡贵超, 李宗良, 王传奎

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2011-05-18 修回日期:2011-06-28 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10804064, 10904084, and 10974121), the Middle-Aged and Young Scientists Research Awards Foundation of Shandong Province of China (Grant No. 2009BS01009), and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2010AZ002).

The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

Zhang Guang-Ping(张广平), Hu Gui-Chao(胡贵超), Li Zong-Liang(李宗良), and Wang Chuan-Kui(王传奎)^†

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2011-05-18 Revised:2011-06-28 Online:2011-12-15 Published:2011-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10804064, 10904084, and 10974121), the Middle-Aged and Young Scientists Research Awards Foundation of Shandong Province of China (Grant No. 2009BS01009), and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2010AZ002).

摘要/Abstract

摘要： The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Díez-Pérez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.

Abstract: The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Díez-Pérez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.

Key words: molecular electronic device, rectification, electronic transport property

中图分类号: (Rectification)

73.40.Ei

73.63.-b (Electronic transport in nanoscale materials and structures) 85.65.+h (Molecular electronic devices)

张广平, 胡贵超, 李宗良, 王传奎. The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions[J]. 中国物理B, 2011, 20(12): 127304-127304.

Zhang Guang-Ping(张广平), Hu Gui-Chao(胡贵超), Li Zong-Liang(李宗良), and Wang Chuan-Kui(王传奎) . The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions[J]. Chin. Phys. B, 2011, 20(12): 127304-127304.

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The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

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