硕 士 学 位 论 文
Au 2Cl 6掺杂对石墨烯性质的影响
张亚辉
导师姓名职称
段理 教授 申请学位类别 硕士 学科专业名称 材料学
提交论文日期 2018年 6月 1日
论文答辩日期 2018年 6月 6日 学位授予单位 长安大学当代青年的使命
分类号:O472
10710-2015131011
Influence of Au2Cl6 Doping on the Properties of
Graphene
A Thesis Submitted for the Degree of Master
幸福近在咫尺Candidate：Zhang Yahui
明代六大奸臣
Supervisor：Prof. Duan Li
Chang’an University, Xi’an, China
石墨烯被发现以来，其独特的蜂窝状二维平面结构，引起了石墨烯研究热潮。独特的晶体结构和性质使石墨烯被认为是多晶硅时代未来电子工业很好的基础材料，在量子物理和凝聚态物理的基础研究方面具有很大研究价值。使用物质掺杂石墨烯的方法改善石墨烯的性质，满足在传感器、晶体管等方面的应用，已成为提高石墨烯性能的主要手段。所以，本文对氯化金分子吸附掺杂石墨烯进行了研究，主要工作如下：首先，我们对石墨烯及其相关材料进行了简介，介绍了石墨烯的结构、性质和几种主要制备方法，并对石墨烯的应用、改性和本文的研究背景进行了论述。
其次，介绍了第一性原理的发展与基本思想，进一步详细介绍了第一性原理的理论基础——密度泛函理论，并介绍了基于此理论的CASTEP软件包和其应用。
然后，介绍了软件的参数设置和使用方法，构建了双层石墨烯，氯化金分子单侧表面掺杂双层石墨烯和夹层掺杂双层石墨烯模型，并对其进行优化和计算相关性质。研究了优化后的结构参数，结构的形成能，功函数和能带结构。结果表明，夹层位置掺杂和单侧表面掺杂时，功函数都有明显提高且禁带宽度有显著增加，成功获得了P 型石墨烯，此外，夹层掺杂获得的P型石墨烯具有比表面掺杂更好的稳定性。
之后，为了研究氯化金分子掺杂双层石墨烯得到的结论是否适用于多层石墨烯，本文对单层石墨烯做了同样的研究，结果表明，研究单侧掺杂双层石墨烯和单层石墨烯的各方面性质获得的数据基本相同，因此，我们认为研究结果与石墨烯的层数无关，只与氯化金分子掺杂的位置有关。
公倍数最后，为了明确氯化金分子掺杂石墨烯结构中的电荷转移情况，我们分析了结构的电荷密度图和态密度图，分析结果表明，氯化金分子和石墨烯之间并未发生电荷转移，只发生电荷的再分配，二者之间的相互作用为范德华力。
乖张采用氯化金分子夹层掺杂石墨烯的方法，不仅可以提高石墨烯的功函数和打开石墨烯的带隙，而且具有非常突出的稳定性。考虑到稳定性较差是表面掺杂的P型石墨烯在实际应用中面临的一个主要难题，本文研究显示氯化金的夹层掺杂是一种很有潜力的P型石墨烯制备方案。
关键词：石墨烯，氯化金分子，稳定性，功函数，能带结构
小时代4
可晴Graphene has led to the upsurge of graphene rearch since its unique honeycomb-shaped two-dimensional planar structure when graphene has been discovered ,. The unique crystal structure provides unique transport properties to the nearly massless carriers. Therefore, graphene is considered to be a good basic material for the future electronics industry in the polysilicon era. Graphene has great rearch value in the aspect of the basic rearch in quantum physics and condend state physics. The method of doped graphene with the atoms or molecules to improves the properties to satisfies the application in nsors, transistors, etc., has become a major means for improving the performance of graphene. Therefore, the adsorption of graphene by Au2Cl6 was studied in this paper. The main work is as follows:
Firstly, the graphene and other related materials were introduced, then the structure, properties and veral main preparation methods of graphene were introduced, and the application and modification of graphene and the rearch background of this article were discusd.
Secondly, the development and basic ideas of the first principles were introduced. The theoretical basis of the first principles——density functional theory, was introduced in detail, and the CASTEP software package bad on this theory and its application were introduced.疾恶如仇的意思
Thirdly, the software's parameter tting and using method were introduced. The models of bilayer graphene, Au2Cl6 doped bilayer graphene on the one side and at the interlayer were constructed and optimized and calculated. The optimized structure parameters, structure's formation energy, work function and band structure were studied. The results showed that the work function was significantly improved and the forbidden band width was significantly incread when doping at the interlayer and doping on the one side, and the p-type graphene was successfully obtained. In addition, the p-type graphene obtained by the interlayer doping has better stability than the surface doping.
