石墨炔纳米结构热输运性质的理论研究

项目名称： 石墨炔纳米结构热输运性质的理论研究

项目编号： No.11304262

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： 欧阳滔

作者单位： 湘潭大学

项目金额： 25万元

中文摘要： 石墨炔，一种由sp和sp2两种杂化态构成的新型二维碳纳米材料，是现今纳米研究领域的一个新热点。源于sp杂化态的出现，石墨炔展现出比石墨烯更为多样的几何构型和更为优异的光电性质。实验研究表明这些新颖的物理属性预示着石墨炔在微纳器件以及能量存储方面具有广泛的应用前景。然而，目前对石墨炔基本物理属性的研究主要集中在光电性质方面，有关其热输运特性的研究还鲜有报道。本项目拟采用第一性原理结合非平衡格林函数方法研究石墨炔纳米结构中的热输运特性，分析边缘类型、拓扑结构、几何尺寸、缺陷、杂质等因素与石墨炔声子输运性质的内在关联，总结石墨炔纳米结构声子散射的基本规律。通过系统的分析和探讨，发现石墨炔纳米结构中的新奇热输运现象并揭示其微观物理机制，构建调控石墨炔热输运特性的物理模型。本项目的开展不但可以深化对碳基纳米材料热性质的认识和理解，同时也可为设计和发展基于石墨炔的微纳器件提供理论基础和实验指导。

中文关键词： 石墨炔；碳基材料；热性质；热输运；热电转换

英文摘要： Graphyne, a new two-dimensional nanomaterial containing both sp and sp2 hybridization state, is a new hotspot in recent nanoresearch community. Owning to the existence of sp hybridization state, the graphyne possesses more various geometrical structures as well as more fascinating optoelectronic properties than graphene. The experimental researches demonstrate that these excellent physical properties presented in graphyne foreshow its great potential applications ranging from the micro-nano devices to energy storage. Nevertheless, the previous studies on the fundamental physical properties of graphyne are mainly focus on the electronic and optical properties. The thermal transport properties of graphyne have not received much significant attention until now. In this project, the thermal transport properties of graphyne nanostructures will be studied by using the first principle calculation and nonequilibrium Green's-function method. The intrinsic relation between phonon transport and some influence factors, such as edge type, topological structure, geometrical size, defect and impurity, will be discussed profoundly. Moreover, the fundamental law of the phonon scattering in graphyne nanostructures will be summarized as well. Through systematical analysis and study, some novel thermal transport phenomena in graphy

英文关键词： Graphyne；Carbon-based materials；Thermal property；Thermal transport；Thermoelectric