基于石墨炔的新型二维材料的电子结构与输运特性

项目名称： 基于石墨炔的新型二维材料的电子结构与输运特性

项目编号： No.U1510132

项目类型： 联合基金项目

立项/批准年度： 2016

项目学科： 一般工业技术

项目作者： 杨致

作者单位： 太原理工大学

项目金额： 59万元

中文摘要： 石墨炔是一种新型二维碳材料，具有丰富的物理和化学性质。石墨炔有许多同素异形体，例如α-，β-，γ-和(6，6，12)-石墨炔。与石墨烯类似，部分石墨炔的同素异形体在费米能级附近具有线性色散关系，形成Dirac锥。本项目拟基于石墨炔设计二维化合物或复合物。在化合物中，部分碳原子被硼、氮、氧或氟原子取代，形成新的二维材料。在复合物中，石墨炔表面将吸附或“镶嵌”3d过渡金属原子或团簇。利用密度泛函理论，本项目将深入研究这些体系的几何结构、电子性质和磁性，并寻找新的具有p电子态或d电子态Dirac锥型色散关系的二维材料。利用非平衡格林函数方法，这里还将研究这些二维材料的量子输运性质，并重点关注自旋相关的输运性质和光电子性质。本项目为设计新材料和功能化纳米器件提供了新思路和新途径，具有重要的科学意义和潜在的应用价值。

中文关键词： 石墨炔；化合物；复合物；自旋电子学；光电子学

英文摘要： Graphyne is a new type of two-dimensional carbon material, which exhibits intriguing physical and chemical properties. There are many allotropes for graphyne, such as α-, β-, γ-, and (6, 6, 12)-graphyne. Similar to graphene, some allotropes of graphyne have linear dispersion bands around the Fermi level, forming Dirac cones. In this project, we intend to design novel compounds and composites based on graphyne, i.e., new compounds with some carbon atoms replaced by boron, nitrogen, oxygen or fluorine atoms, and new composites with 3d transition metal atoms or clusters adsorbed on or embedded in graphyne. We will thoroughly investigate the geometries, electronic and magnetic properties of these systems by using density functional theory, to look for new two-dimensional materials with p-state or d-state Dirac cones. In addition, the quantum transport properties of the two-dimensional materials will be explored by using non-equilibrium Green’s function method, especially the spin-dependent transport properties and optoelectronic properties. We believe that this project has important scientific significance and potential application value, providing original and valuable ideas to design new materials and functionalized nanodevices.

英文关键词： graphyne;compound;composite;spintronics;optoelectronics