基于MoS2功能性质的设计+文献综述
关键词 石墨烯 MoS2/石墨烯复合结构 金属吸附 带隙打开
毕业论文设计说明书外文摘要
Title Design of MoS2 based on functional properties
Abstract
Since graphene was found, it has been concerned because of the excellent quality.. With graphene slightly different two-dimensional material MoS2 also has an electron mobility of up to 200cm2V-1s-1. MoS2/ graphene synthesized by various methods failed to open a large band gap. In order to further expand graphene application in modern electronic devices, graphene is required to open a proper gap to make it have semiconductor properties similar to silicon materials. According to the previous theoretical and experimental research, open the graphene composite structure band gap is mainly due to two-dimensional structural layer between the atomic charge and electron interaction, and work function is inter-layer charge transfer of the main factors. This topic will be on the basis of MoS2 / graphene composite structure, try to through the metal adsorption way change the work function of the single-layer MoS2, which changes between MoS2 and graphene charge transfer and electron interaction, and discuss the change to open the bandgap of graphene is investigated.
Keywords graphene MoS2/graphene composite structure metal adsorption band-gap opens
目 次
1 绪论 1
1.1引言1
1.2二文材料的研究背景1
1.3二文材料的研究进展2
1.4本设计的研究思路与研究内容 3
2 理论方法简介4
2.1 费米能级 4
2.2 功函数 5
2.3密度泛函理论 7
2.4第一性原理计算方法 9
2.4.1“从头算”方法的物理基础9
2.5实验中所用软件包概述 11
3对MoS2/石墨烯的模拟研究 13
3.1研究背景13
3.2计算方法13
3.3结果分析与讨论14
结论 17
致谢 18
参考文献 19
1 绪论
1.1 引言
二文材料是仅有一个或几个原子层厚度的薄膜材料。存在于自然界中的优尔方氮化硼被称为“白石墨”。它和石墨的性质很相似，但与本课题的主角石墨烯完全不同，“白石墨”是良好的绝缘体。也有研究发现，当把“白石墨”作为石墨烯的衬底时，石墨烯的迁移率将大幅度提高。[1]除了“白石墨”，二文材料的研究热点还包含二硫化钼。和石墨烯与优尔方氮化硼都大不相同的是，二硫化钼是一种半导体材料。凭此，二硫化钼也可以被用于制作场效应晶体管。除了上述材料，二硫化钨、二硫化钛、二硒化钼、碲化锑及碲化铋等都是各具特性的二文材料。[2]自石墨烯被发现以来，对石墨烯、石墨烯的相关材料以及石墨烯衍生物（例如掺杂石墨烯、氟化石墨烯、石墨二炔、多孔石墨烯、氧化石墨烯、石墨炔以及石墨烷等诸多材料的研究也越来越兴盛起来。也正是石墨烯的发现，对二文材料这个新兴领域的相关研究起了极大的推动作用。
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