基于石墨烯与硫化钼功能器件的理论设计及输运性质研究

项目名称： 基于石墨烯与硫化钼功能器件的理论设计及输运性质研究

项目编号： No.51272291

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 一般工业技术

项目作者： 欧阳方平

作者单位： 中南大学

项目金额： 80万元

中文摘要： 因新颖的物化性质，以石墨烯(Graphene)与硫化钼(MoS2)为代表的二维晶体材料可望用来发展新型纳电子和光电功能器件。本项目旨在开展基于石墨烯与硫化钼功能器件的理论设计与电学输运性质研究，包括：1.运用第一性原理电子结构和量子输运计算方法，研究石墨烯与硫化钼材料的本征电学性质，重点探讨掺杂、缺陷、起伏褶皱与化学吸附对双层石墨烯和单层硫化钼电学性质及输运性能的影响；2.基于材料计算与器件设计，理论设计一系列基于石墨烯与硫化钼的新型功能器件(包括半导体异质结、场效应晶体管、光电转化器件等)，建立材料结构与器件性能之间的构效关系；3.实验制备基于石墨烯-硫化钼材料的纳米异质结构，构筑结构器件，表征电学性质，研究载流子输运过程，并探索在光电转化能源器件领域中的应用。本项目有助于理解石墨烯和硫化钼材料的本征电学性质及输运微观机制，有望理论设计和实验制备出基于石墨烯和硫化钼的新型功能器件。

中文关键词： 石墨烯；硫化钼；器件设计；输运性质；第一性原理

英文摘要： Due to their novel physical and chemical properties, new 2-dimensional crystalline materials (such as graphene, "white graphene" h-BN, Bi(2)Se(3), MoS(2)) are promising to be used to develop new nanoelectronic and optoelectronic functional devices. This project aims to carry out the computational design and the study of transport properties based on graphene and MoS(2) functional devices. It includes: 1. Intrinsic electrical properties are investigated by using first-principles electronic structure and quantum transport methods, and the influences of doping, defects, ripple/wrinkle and chemical adsorption on the electrical properties and transport performance of double-layer graphene and single-layer MoS(2) are mainly discussed. 2. Novel graphene-based and MoS(2)-based nanoelectronic functional devices (such as semiconductor heterostructures, field-effect transistor, photoelectric conversion devices, etc.) are constructed by material calculation and device design, and the structure-activity relationship between material structure and device performance is established. 3. Graphene-MoS(2) based heterostructures are synthesized experimentally to construct the photoelectric devices, and the corresponding electrical properties and the transport process of carriers are investigated, their application in the field of

英文关键词： Graphene；MoS2；Device-design；Transport Properties；First-principle