表面重构预测方法及其在金刚石表面自组装微结构中的应用

项目名称： 表面重构预测方法及其在金刚石表面自组装微结构中的应用

项目编号： No.11504325

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 鲁少华

作者单位： 浙江工业大学

项目金额： 20万元

中文摘要： 未来半导体器件越来越小型化，由于刻蚀技术等因素的限制，传统硅基半导体达到了其性能利用的极限。纳米器件的半导体表面自组装生长技术受到人们的重视，有望成为下一代半导体器件的制备技术。金刚石具有高热导率、化学惰性及宽禁带等性质，是近乎完美的衬底材料。本项目拟以金刚石为衬底，探究Au/Pt诱导金刚石表面自组装纳米线重构模型。由于该表面的重构行为非常复杂，现有的表面重构预测方法在处理此体系时遇到困难，发展针对复杂表面体系的表面重构预测方法是亟需解决的关键问题。本项目拟引入成键有序自适应调整和势能面分割技术，发展适用于复杂表面的基于邻域拓扑粒子群算法的表面重构预测新方法，并编制表面重构预测程序；并以Au/Pt诱导金刚石表面重构为自组装生长的模型体系，探索此体系形成自组装纳米线的可能性。本项目的研究可发展针对复杂表面的结构预测新方法，并为实验上研制新型半导体器件提供理论指导，具有重要的科学价值和实际意义。

中文关键词： 表面重构；表面结构预测；邻域拓扑粒子群优化算法；自组装；第一性原理

英文摘要： The fabrication methods of current silicon-based semiconductor industry have been refined to produce unprecedentedly small devices, but will soon reach their physical limits. A promising alternative method, self-assembly of atoms on semiconductor surfaces to produce even smaller nanometer dimension devices, generated considerable recent research interest. Diamond is a unique semiconductor for self-assembly growth of nanometer devices because of its exceptional physical and chemical properties, such as high thermal conductance, high chemical inertness, and wide band gap. The current project is dedicated to study Au/Pt induced self-assembly nanowire surface reconstruction on diamond surface. However, the studied surface is very complex, prevents the surface reconstruction prediction by available methods. There is a growing need for more powerful surface reconstruction prediction method, especially for applications on large surface systems. The current project is dedicated to develop such method via including two important techniques: potential surface dividing method based on bonding orientation parameters and surface structure self-adjustment method. Then the developed method will be coded to user-friendly software and applied to predict surface reconstruction of Au/Pt induced diamond surfaces, with the aim of finding self-assembly nanowires. We aim to develop new surface reconstruction prediction method for complex surfaces, and establish new chemical and physical insights on the mechanisms that control self-assembly growth of nano-devices.

英文关键词： surface reconstruction;surface structure prediction;neighbourhood topology based particle swarm algorithm;self-assembly;ab initio calculations