【摘要】 分子器件是指构建在单个分子或有限个分子上的具有特定功能的器件，它是电子器件向小体积化发展的极限，而它也被证明将会是未来电子元器件的替代者.利用密度泛函理论与非平衡态格林函数相结合的方法，研究了单卟啉铁分子与金纳米线电极构成的分子器件的自旋输运的性质.研究发现：该分子器件中存在自旋相干的量子现象；在非平衡态下，两种自旋态电流都随偏压的增大而非线性增大，自旋过滤效应在偏压的调控实现正负的转化.更多还原

【Abstract】 Molecular device refers to the device with specific function built on a single molecule or a limited number of molecules. It is the limit of the development of electronic devices to small size, and it is also proved to be the replacement of electronic devices in the future.In this paper, the spin-transport properties of molecular devices composed of iron-porphyrin molecules and gold nanowires by DFT-NEGF method is studied.It is found that the quantum phenomenon of spin coherence exists in the device; in the non-equilibrium state, the two spin state currents increase nonlinearly with the increase of bias, and the spin filtering effect can be transformed into positive and negative under the regulation of bias.更多还原