噻吩低聚物分子器件电输运特性的理论研究

利用从头计算方法和弹性散射格林函数理论，对不同噻吩低聚物分子的电输运性质进行理论研究．结果显示，由于分子几何结构对称性的不同使得末端基团跟金电极的连接方式不同，导致了分子与电极间耦合常数以及分子轨道的扩展性不同．出现了同系列的噻吩低聚物分子中较长的分子比较短的分子导电性更好的反常现象.

Theoretical Study on Electronic Transport Properties of Oligothiophene Molecular Devices

Based on the first-principles computational method and the elastic scattering Green's func-tion theory, we have investigated the electronic transport properties of different oligothio-phene 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.