基于单铬酞菁分子自旋场效应管第一性原理研究

First Principles Study on Transport of Single Chromium Phthalocyanine Molecular Spin Field Effect Transistor

摘要: 分子器件在未来自旋电子学器件小型化的过程中扮演着重要的角色。本文利用密度泛函与非平衡态格林函数相结合的方法，研究了单铬酞菁分子与金纳米线电极构成的自旋场效应管的性质。研究发现：器件的两种自旋态电流都随偏压的增大而增大，而自旋过滤效应则在偏压的调控下呈现出先增大后减小的趋势；在一定偏压下，施加正门电压对自旋过滤效应的调控明显优于同等条件下施加负门电压调控结果。

Abstract: Molecular devices play an important role in the miniaturization of spintronics devices in the future. In this paper, the properties of spin the field effect transistor composed of single chromic phthalocyanine molecules and gold nanowire electrodes have been studied by means of density functional method combined with non-equilibrium Green’s function. It is found that the two spin currents of the device increase with the increase of the bias voltage, and the spin filtering effect increases first and then decreases under the control of the bias voltage. Under certain bias voltage, the effect of applying positive gate voltage on spin filtering is obviously better than that of applying negative gate voltage under the same condition.