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

doi:10.1088/1674-1056/22/2/028504

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.

Keywords: bimolecular junction electronic transport properties switching properties

Received: 11 July 2012
Revised: 21 August 2012
Accepted manuscript online:

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

Fund: 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).

Corresponding Authors: Li Zong-Liang, Wang Chuan-Kui
E-mail: lizongliang@sdnu.edu.cn; ckwang@sdnu.edu.cn

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Fu Xiao-Xiao (傅潇潇), Zhang Li-Xia (张丽霞), Li Zong-Liang (李宗良), Wang Chuan-Kui (王传奎) Switching properties of bi-OPE-monothiol molecular junctions: Substituent effects and improvement of open-close ratio 2013 Chin. Phys. B 22 028504

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

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