分子的位置取向对分子器件电输运特性的影响

以1,4-二硫酚(DTB)分子为研究对象，利用第一性原理计算方法和非平衡格林函数理论，研究了分子的位置取向对分子电子结构以及分子结电输运性质的影响.计算结果表明，分子位置取向的改变会影响分子的电子结构，从而影响分子体系的电输运特性，扩展分子的平衡态不是电子输运的最佳状态，适当调节分子的位置取向可以提高分子的电输运特性. 关键词： 位置取向 电子输运 分子电子学

Effect of the relative orientation of molecules on the electronic transport property of molecular devices

Based on ab initio methods and nonequilibrium Green's function theory,we have investigated the electronic transport properties of single and double 1,4-dithiolbenzene molecular devices which have different molecular relative orientations on molecule-metal contacts.Numerical results show that different molecular relative orientations have various influences on the electronic structure of molecules and current-voltage characteristics,which obviously affects the electronic transport properties of metal-molecule-metal systems.The equilibrium state of the extend molecule is not the best situation for electronic transportation.The characteristics of electronic transportation can thus be improved by adjusting the molecular relative orientation on molecule-metal contacts.