氧原子替换诱导的法诺共振研究

Investigation on Fano Resonance Induced by Oxygen Substitution

采用第一性原理密度泛函理论和非平衡格林函数结合的方法研究了氧原子取代嵌二萘分子体系与金电极构成的三明治结构的电子输运特性.结果表明,不同的氧取代位置对体系的输运特性具有明显的调节作用.尤其是当两个氧原子同时替换单边缘时,会出现法诺共振现象.这一现象是由氧原子的局域态和嵌二萘的扩展态间的量子干涉现象产生的.

By applying First-principles method density functional theory combined with non-equilibrium Green＇ s functions, we investigate the transport properties in the oxygen-substituted pyrene connected into both gold electrodes. The results show that the transport properties can be modified by oxygen substitution. Especially, when the oxygen are substituted on one side at the same time, it will lead to Fano resonance transmission. And the interference between local state of oxygen and extend state of pyrene may be responsible for appearance.