新型二维石墨炔族材料的构造规律和电子特性调控

项目名称： 新型二维石墨炔族材料的构造规律和电子特性调控

项目编号： No.11304096

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： 张红雨

作者单位： 华东理工大学

项目金额： 25万元

中文摘要： 探索新型二维纳米材料是材料科学和凝聚态物理领域的重要研究方向。由sp和sp2两种杂化态碳原子构成的二维石墨炔族材料，体系丰富多样，结构独特，蕴含了丰富而新奇的物理性质。目前对这种新型碳材料的研究刚刚起步，有许多科学问题亟待发现和解决。本研究项目瞄准二维纳米材料领域研究前沿，拟采用第一性原理计算和分子动力学模拟相结合的方法，围绕石墨炔族材料，设计、构筑具有不同几何构型的二维碳材料，揭示基于石墨炔族的新型碳材料的稳定性和构造规律；对稳定石墨炔族结构的电子性质进行研究，并进一步利用不同原子对其进行掺杂以实现电子特性调控，从理论上揭示基于石墨炔族的新型碳材料的结构和性质之间的关系，特别是其电子性质的调控机制和调控规律。研究结果将为新型二维碳材料体系的探寻、制备以及应用开发提供重要理论依据。

中文关键词： 石墨炔；二维材料；第一性原理计算；电子特性；调控

英文摘要： Exploring novel two-dimensional (2D) nanomaterials is becoming a principal focus of research activity in materials science and condensed matter physics. The 2D graphyne family with a variety of allotropes and unique structures, which is composed of sp- and sp2-hybridized carbon atoms, has been exhibiting diverse and amazing properties. However, these novel 2D carbon materials are still in their infancy, with which many scientific issues associated remain to be discovered and resolved. Our research project aims at the 2D nanomaterials research frontiers and focuses on the graphyne family. With first-principles calculations combined with molecular dynamics simulations, by designing and constructing various 2D graphyne allotropes with distinct geometries, we manifest the structure stability and the construction regularity of novel carbon materials based on graphyne family. Furthermore, by investigating the electronic properties and the corresponding modulation possibility via chemical doping to achieve different performance, we reveal the relationship between the structures and properties of carbon materials based on graphyne family, and provide a more profound understanding of the electronic properties modulation and its mechanism. The results are expected to provide vital information for the exploration, preparat

英文关键词： graphyne；two-dimensional materials；first-principles calculations；electronic properties；modulation