Diverse electron transfer behavior through saturated molecular chains: From molecular insulator to semiconductor

作者：Cheng, Na^*; He, Yuanyuan; Sun, Zhi; Zhao, Jianwei^*

来源：Computational Materials Science, 2018, 153: 200-207.

DOI：10.1016/j.commatsci.2018.06.029

• Molecular wire
• sigma-conjugation
• Electron transport
• Polysilane
• olygermane

The electron transfer behavior through a series of sigma-bonded molecular wires has been studied with density functional theory together with non-equilibrium Green's function method, for the potential utility in molecular device. Depending upon the interaction between the adjacent sigma-bonds, the electron transfer behavior appears diverse, ranging from insulator to semiconductor. For the carbon-based wires in which there is lack of the interaction between the a-bonds, the attenuation factors, i.e., beta values, are 0.83 and 0.77 angstrom(-1), for perfluoroalkyl and alkyl chains, respectively. The large beta value indicates the insulative behavior of the carbon-based molecular wires. However, while the skeleton silicon or germanium atoms are constructed in the molecular wires, the strong interaction between the adjacent sigma-bonds forms the sigma-conjugation and facilitates the electron transfer, resulting in a much reduced beta value. In particular, the attenuation factors are 0.30 and 0.24 angstrom(-1), for polysilane and polygermane, respectively, suggesting a semi-conducive feature.

• 出版日期2018-10
• 单位嘉兴学院