项目名称： 双层石墨烯层间缺陷迁移及其能带调控机制的理论研究

项目编号： No.21503006

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： 刘莉丽

作者单位： 北京工商大学

项目金额： 21万元

中文摘要： 打开石墨烯的能带是实现石墨烯在半导体器件中广泛应用的关键，调节石墨烯中的缺陷分布及迁移行为被认为是实现石墨烯能带调控的有效手段之一。然而目前实验上对于通过缺陷调控来实现石墨烯能带调控的研究仍然以经验为主，缺乏系统的理论指导。双层或多层石墨烯上的缺陷可以在一定条件下进行迁移，进而改变石墨烯的结构及电子性质，实现石墨烯的自我修复和能带调控。考虑到在实际的石墨烯器件中，直接在金属基底上生长单层或多层石墨烯并构筑电子器件是未来石墨烯大面积应用于半导体行业的必然选择。本项目拟运用第一性原理的DFT 计算，结合分子动力学模拟以及过渡态理论，首先对双层石墨烯之间的缺陷迁移行为及能带调控机制进行研究，并进一步研究在石墨烯生长过程中如何调控缺陷的分布及迁移，以及缺陷迁移过程与金属基底表面的关系等。获得石墨烯的缺陷控制和能带调控的理论基础，为指导石墨烯电子器件的优化设计提供参考。

中文关键词： 石墨烯；缺陷；能带调控；金属基底

英文摘要： Open the bandgap of the graphene is the key issue to realize their widely application in semiconductor device, adjusting the defect distribution and migration behavior of graphene sheet is considered to be one of the effective means to modulate the bandgap of graphene. However the present experiments for bandgap regulation by the defect control are still mainly by experience, lack of theoretical guidance. Double layer or multilayer graphene defects can migrate under certain conditions, and then change the structures and electronic properties of graphene, then realize the self repairing and bandgap modulation. Considering that directly fabricating graphene nanodevices on substrates during their growth is the inevitable choice for future graphene based semiconductor industry. This project aims to use the first principle DFT calculation, combined with the molecular dynamics and the transition state theory, firstly, we will study on the mechanism of the defect migration between bilayered graphene, and secondly research on how to control the migration of the defects during the graphene growth processes. Finally the effects of the substrates on the migration process will be investigated. The research results will be helpful for understanding the mechanism of graphene bandgap modulation, and help the experimentalists to design optimum processes in graphene-based nanodevices fabrication.

英文关键词： graphene;defect;bandgap modulation;metal substrates