项目名称: 表面修饰对碳族纳米材料结构和性能调控的理论研究
项目编号: No.11474100
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: 杨小宝
作者单位: 华南理工大学
项目金额: 80万元
中文摘要: 碳族纳米材料(主要包括碳、硅、锗的单质及化合物)的结构形态多样,性能优异,对其结构和性质的调控有重要的研究意义和应用价值。本项目是理论计算研究,我们拟采用随机搜索、结合第一原理方法研究不同表面修饰对碳族纳米材料结构和性质的调制, 包括不同表面原子、基团修饰对体系形状、表面、内部原子分布等的影响,以及对体系电子结构、光学性质的调控。内容包括:1)根据体系的成键特性区分不等价结构,运用Wang-Landau方法使不等价结构被等几率访问到,为第一原理计算提供初始结构;2)通过总能计算、结合化学势相图分析不同的表面修饰、温度以及压强等环境因素下的结构演化,确定碳族纳米结构的结构细节和稳定存在需要的条件;3)考虑不同杂质原子及其对应的缺陷能级,研究在不同表面修饰下体系结构稳定性和光学性能的演变,探讨通过表面修饰、温度等对结构的调制来实现对体系性质的调控,为基于碳族纳米结构的功能材料设计提供理论依据。
中文关键词: 纳米材料;第一性原理计算;光学性质
英文摘要: Group-IV nano-materials, including carbon, silicon, germanium and related compounds, possess a variety of structures and excellent properties, the modulations of which are of great importance with potential applications. Combining stochastic search with the first-principles methods, we are theoretically investigating the effect of surface decoration on the group-IV nanostructures and their properties, focusing on the modulations of the shape, surface structure, internal atomic distribution and the electronic/optical properties, through the surface decorations with various atoms and functional groups. It contains: 1) distinguishing the un-equivalent structures according to the bonding characteristic, searching the possible candidates by the Wang-Landau method, which provides the initial structures for the first-principles calculations; 2) studying the structural evolutions under various surface decoration, temperature and pressure according to the total energies and the phase diagram of chemical potential, which will show the structural details of stable group-IV nanostructures with the corresponding environmental conditions; 3) considering various doping atoms and the defective energy levels, studying the surface decorations' effect on the structural stabilities and optical properties and exploring the possibility of modulating the properties through the structural modifications, which provides theoretical supports for the design of functional materials based on group-IV nanostructures.
英文关键词: nano-materials;the first-principles calculations;optical properties