Theoretical Study on Electronic Transport Properties of Oligothiophene Molecular Devices  

噻吩低聚物分子器件电输运特性的理论研究

作　　者：李宗良[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250022

出　　处：《Chinese Journal of Chemical Physics》2011年第2期194-198,I0004,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10804064 and No.10974121）. The author would like to thank professor Chuan-Kui Wang for his helpful discussions.

摘　　要：Based on the first-principles computational method and the elastic scattering Green＇s function theory, we have investigated the electronic transport properties of different oligothiophene molecular junctions theoretically. The numerical results show that the difference of geometric symmetries of the oligothiophene molecules leads to the difference of the contact configurations between the molecule and the electrodes, which results in the difference of the coupling parameters between the molecules and electrodes as well as the delocalization properties of the molecular orbitals. Hence, the series of oligothiophene molecular junctions display unusual conductive properties on the length dependence.

关 键 词：Molecular device Electronic transport property Oligothiophene molecule junction 

分 类 号：O[理学]