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Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?

Authors

  • Hongmei Liu,

    1. Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
    2. Experimental Center, Linyi University, Shuangling Road, Linyi 276000, People's Republic of China
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  • Zhenzhen Zhao,

    1. Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
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  • Nan Wang,

    1. Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
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  • Cui Yu,

    1. Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
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  • Jianwei Zhao

    Corresponding author
    1. Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
    • Key laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China
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Abstract

The electron transport mechanism changes from tunneling to hopping as molecular length increases. To validate the theoretical simulation after the transition point and clarify influence of electronic structures on the transition, we calculated the conductance of a series of conjugated molecules by density functional theory together with the nonequilibrium Green's function. We found that the highest occupied molecular orbital energy level, transmission spectrum, and the reorganization energy are good indicators for the transition of the electron transport mechanism. The calculated resistances of short junctions (<50 Å, before the transition point) are consistent with the experimental result, following the tunneling mechanism. However, the theoretical predication failed for long molecules, indicating the limitation of the theoretical framework of elastic scattering when the electron transport mechanism changes to hopping. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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