扩展苯基衍生物分子器件的电子输运的理论研究

Theoretical Study on the Electron Transport of Oligophenylene Derivatives Molecular Devices

通过结合杂化密度泛函和前线轨道理论与弹性散射格林函数方法研究了三种苯基衍生物分子器件的电子输运性质.基于杂化密度泛函方法计算扩展分子电子结构的基础上,计算了苯基衍生物三分子结的输运性质.计算结果表明,在低偏压下,电流与电压呈线性变化;分子结的电阻的对数与苯环的数目呈线性增加关系.

By applying the hybrid density functional theory coupled with Green＇s function method, we investigated the conjugation length dependence of the electron conductance by calculating the current-voltage characteristics of the molecular junctions composed of benzene derivatives. At low bias, we found a perfect exponential decay form with an exponent 0. 47 for the system.