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Theoretical studies of the transport property of oligosilane

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Abstract

The transport mechanisms of four σ-conjugated systems were comparatively studied by combining ATK and Gaussian 03 calculations. It was found that the charge-doped oligosilane behaved in a different way from the boron doped and phosphorus doped oligosilanes in terms of the transmission property. The charge-doped oligosilane showed almost no conductivity owing to the damage of the electron transfer path by charge-doping. By contrast, the boron doped and phosphorus doped oligosilanes were demonstrated to be good semiconductors and NDR behavior was observed for them. This is a reasonable result after the analysis of the transmission spectra, MPSH states, energy gap, conjugation effect, and scattering effect.

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Authors and Affiliations

  1. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, China

    GuiLing Zhang, HongLiang Yuan, Hui Zhang, Yan Shang, Miao Sun & Bo Liu

  2. State Key Laboratory of Theoretical and Computational Chemistry; Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    ZeSheng Li

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  1. GuiLing Zhang
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Correspondence to GuiLing Zhang.

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Zhang, G., Yuan, H., Zhang, H. et al. Theoretical studies of the transport property of oligosilane. Sci. China Chem. 53, 2571–2580 (2010). https://doi.org/10.1007/s11426-010-4147-0

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