单分子自旋电子器件输运特性的理论表征和调控

项目名称： 单分子自旋电子器件输运特性的理论表征和调控

项目编号： No.21273208

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 李群祥

作者单位： 中国科学技术大学

项目金额： 72万元

中文摘要： 分子自旋电子学作为一门新兴的前沿交叉性学科，正引起人们极大的关注和广泛的研究兴趣，如何利用和调控分子的磁性并设计出具有特定功能的分子自旋电子学器件是该领域的关键研究课题。本项目将采用第一性原理计算、分子动力学模拟、非平衡格林函数技术和自旋模型哈密顿量等多种理论方法，表征和调控Cr@C28, CoII(dpzca)2, FeII2,Cp*DyCOT和TbPc2等磁性分子的电子结构和磁学特性，确定分子-电极(如Au, Ni, Co,CrO2,CNT,graphene等)之间的界面特性和耦合作用，搭建各种合理的器件模型，探索调控分子器件磁性和极化输运特性的有效途径，如外场、化学修饰和应力等，揭示器件的自旋极化输运机理，解释相关实验观测结果，设计出一些具有自旋过滤和自旋翻转功能的分子自旋电子学器件。通过本项目的这些深入而细致的理论研究，将为分子自旋电子学的实验和应用研究提供一些理论依据和指导。

中文关键词： 第一性原理；电子输运；磁性；分子电子器件；自旋态

英文摘要： As a new and emergent sub-area of molecular electronics or spintronics, recently molecular spintronics has attracted enormous research attentions since it holds promise for the next generation of electronic devices with enhanced functionality and improved performance. A central issue to design novel functional molecular spintronics devices is to manipulate molecular magnetism. In this project, we will carry out an extensive theoretical study of the spin-polarized transport properties of molecular spintronic devices based on density functional theory, molecular dynamics simulation, nonequilibrium Green's function technique as well as model spin Hamiltonians method. Our activities including the following three parts: (1) manipulate the electronic structures and molecular magetism of selected magnetic molecules (i.e. Cr@C28, CoII(dpzca)2, FeII2,Cp*DyCOT和TbPc2) by various possible methods including external field, chemical modification, doping, strain and environment. (2) quantitatively characterize the molecule-substrate interface and the magnetism of these molecules on various surfaces, such as Au, Cu, Ni, Co, CrO2, carbon nanotube and graphene. (3) build some reasonable molecular device models based on these possible candidates, explore and manipulate their spin-polarized transport properties, understand and expl

英文关键词： First-principles；electron transport；magnetism；molecular device；spin state