人工碳基低维量子结构器件的输运特性研究

项目名称： 人工碳基低维量子结构器件的输运特性研究

项目编号： No.11304001

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 丁宗玲

作者单位： 安徽大学

项目金额： 25万元

中文摘要： 随着器件尺寸的不断小型化，低维量子结构碳材料被认为是微电子学和量子结构器件最有发展前景和潜力的材料之一,控制器件的电输运特性对他们的应用起着决定性作用。本项目通过结构裁剪、构建异质结构和功能化修饰设计碳基分子器件模型，采用第一性原理方法获得稳定的器件构型。在传统散射理论和格林函数基础上将固体物理与量子化学方法相结合，准确描述器件的输运特性。计算器件体系的电子能态分布、电导、透射系数等，弄清不同原子轨道态的相互作用对量子电导的影响以及电极和分子器件的耦合方式和构型与电子输运特性的关联。建立不同分子对量子结构边缘的修饰模型，揭示不同分子或原子对中央散射区修饰的位置和几何分布与电子能态密度分布的关系。通过调控中央散射区的电子能态分布与电极能态的共振分布，阐明外场下器件透射系数对尺寸和能态分布的依赖关系，获得影响器件输运性质的内在机理，为碳基低维量子结构器件的实现提供关键参数和有价值的理论基础。

中文关键词： 低维量子结构器件；输运特性；人工低维结构材料；；

英文摘要： With the feature size of the devices keep decreasing, low-dimensional quantum structures of carbon-based materials have attracted extensive attention for the advantageous applications in the field of microelectronics and quantum devices. A possible way to manipulate the tansport properties of devices plays a decisive role in their application. In this project, a series of carbon-based molecular devices will be designed. Effects of configuration, heterojunctions and modification on geometric and electron energy distribution of the devices will be studied using the first principles study. Based on the tradational scattering theory and Green's functional method, the solid state physics theory and quantum chemistry theory are combied, thus, the transport properties of devices can be described accurately. In order to understand the influence of interations between different molecular orbitals on the transport properties, some important key parameters, such as the molecular orbitals distributions, quantum conductances and electron transmission probabilities also will be calculated. To understand how the coupling between the electrodes and edge atoms of molecular have effect on the electronic structure and transport properties, we will designe quantum structure models with different modifications. Furthermore, we will

英文关键词： low-dimensional quantum devices；transport properties；artificial low-dimensional matericals；；