二维材料中电荷转移问题的密度泛函模拟与叠层成像研究  

Ptychographic image simution of charge transfer in 2D materials based on DFT approach

作　　者：魏一凡 裴旭东 高斯[1] 周健[1] 张会刚[1] 王鹏[1] WEI Yi-fan;PEI Xu-dong;GAO Si;ZHOU Jian;ZHANG Hui-gang;WANG Peng(National Laboratory of Solid State Microstructures,Jiangsu Key Laboratory of Artificial Functional Materials,College of Engineering and Applied Sciences,and Collaborative Innovation Center of Advanced Microstructures,Nanjing University,Nanjing Jiangsu 210046,China)

机构地区：[1]南京大学固体微结构物理国家重点实验室江苏省功能材料设计原理与应用技术重点实验室现代工程与应用科学学院人工微结构科学与技术协同创新中心

出　　处：《电子显微学报》2019年第5期519-525,共7页Journal of Chinese Electron Microscopy Society

基　　金：国家自然科学基金面上基金资助项目(No.11874199);国家重点基础研究发展计划(973计划)(2015CB656901)

摘　　要：为了解决高空间分辨率下电荷转移直接观测的问题,本文将全电子密度泛函理论与叠层成像方法相结合,通过使用孤立原子和密度泛函两种不同计算方法,研究了常见二维材料掺氧石墨烯中存在的电荷转移问题。使用密度泛函理论的计算模拟能够更好地模拟出真实存在的电荷转移情况,在此基础上,叠层成像方法能完成对结果的高分辨表征。这一结果证明了叠层成像中使用密度泛函方法分析电荷转移的重要性,为叠层成像方法应用于晶体电荷转移的直接探测打下坚实基础。In this paper,the ptychographic imaging of charge transfer was studied by using the oxygen-doped graphene as a model system based on the all-electron density functional theory method.Compared to the isolated atom model,the density functional method was able to take the situation of charge transfer into account in the simulation.Ptychographic reconstructions showed a clear charge redistribution around the oxygen dopant and suggested that it is essential to use the DFT approach in the characterization of charge redistribution.Our results have laid a foundation for direct observation of charge transfer in a crystal using electron ptychography.

关 键 词：电荷转移 密度泛函 叠层成像 

分 类 号：TB34[一般工业技术—材料科学与工程]