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.
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