二维碳材料掺杂与修饰的第一性原理研究

项目名称： 二维碳材料掺杂与修饰的第一性原理研究

项目编号： No.21473106

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 吕海港

作者单位： 山西大学

项目金额： 80万元

中文摘要： 石墨烯和其他二维碳材料是最有潜力的一类新材料，对这些二维碳材料的掺杂和修饰将进一步大范围拓展碳材料的应用范围。本项目将采用我们自主开发的基于格点枚举的结构生成法，生成一系列可能的B, N, S, O, Si, P, Ge等掺杂的或-H, -F, -Cl, -Br, -OH, -SH, -NH2, -CH3, -C6H5等修饰的二维碳材料，使用第一性原理研究这些掺杂或修饰材料的稳定性和电学性质。本项目有三个显著特点：(1)掺杂率和修饰比的范围大(1:200-1:1)，通过对大范围掺杂率和修饰比的材料的系统研究，归纳总结出掺杂和修饰对材料性能的影响和规律；(2)使用unfolding技术打开超晶胞的能带，通过对比能带在掺杂和修饰前后的变化，研究掺杂和修饰对材料导电性的影响，或者寻找具有Dirac锥的掺杂或修饰材料；(3)建立碳材料及其掺杂和修饰材料的数据库，为新型碳材料开发提供理论指导。

中文关键词： 二维碳；第一性原理；掺杂；修饰；材料设计

英文摘要： Graphene and the other two-dimensional (2D) carbon materials are a new type of striking materials, and their doping and modification will extend many new applications of carbon materials. In this proposal, using our systematic approach of structural generation from grid-enumeration, a series of B, N, S, O, Si, P, Ge doped and -H, -F, -Cl, -Br, -OH, -SH, -NH2, -CH3, -C6H5 modified 2D carbon materials will be predicted and their stability and electric properties will be investigated using the first principle methods. There are three distinguishing features in this proposal: (1) The wide-range of the doped and modified ratio (from 1:200 to 1:1), which will make it possible to induce the law of stability and electric properties with the doped and modified ratios. (2) Unfolding techniche on band structure of supercell, which can be used to investigate the influence of doping and modification on the electric conductor and find some possible 2D doped or modified materials with the Dirac cone(s). (3) A database of carbon materials,including the original, doped and modified carbon materials. All of these results and techniches will guide the experimentalists to make the new 2D carbon materials with the outstanding properties.

英文关键词： Two-dimensional carbon;First principle;Doping;Modification;Material design