电场对石墨烯多层结构带隙的调控及其内在微观机制

项目名称： 电场对石墨烯多层结构带隙的调控及其内在微观机制

项目编号： No.21203096

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 阚二军

作者单位： 南京理工大学

项目金额： 24万元

中文摘要： 准金属的特点限制了石墨烯材料在新型电子器件方面的应用, 因此调控其带隙成为石墨烯研究的一个主要内容。实验研究发现电场可以打开完整石墨烯(graphene)结构的能隙,但其微观机制不清楚，且能隙较小(最大能隙仅0.25 eV)。本项目将采用第一性原理和紧束缚模型的方法，研究石墨烯多层结构在电场下能隙的调控及其微观机制，主要研究内容包括：1) 电场打开石墨烯/石墨烯多层结构能隙的微观机制，预言可提高能隙的发展方向;2) 电场对[二维多孔材料]n/[石墨烯]m/[二维多孔材料]n (m,n = 1, 2)结构能隙的调控，分析石墨烯单层和双层在二维多孔材料屏蔽下，其能隙大小的变化趋势，揭示其与多孔材料的成分、结构、层数之间的关系，阐述能隙打开微观机制的差异，总结其应用前景;3)在前面研究的基础上，设计一些具有较大能隙、较易实现的石墨烯多层结构。通过本项目的研究，力争为实验研究提供一些理论指导。

中文关键词： 第一性原理计算；石墨烯；能隙；多层结构；

英文摘要： Although graphene has great potential in future electric devices, its applications have been blocked by the semi-metal character. Therefore, one of the most important topics in graphene area is how to tune the energy gap. Experimentally, the reported results have shown that the energy gap can be opened by applying electric field on graphene multilayers, but the intrinsic mechanism is not revealed, and the energy gap is too small (the largest energy gap reported in experiments is only 0.25 eV). In this proposal, based on first-principles calculations and tight-binding model, we will study graphene/graphene and two-dimensional porous sheets (PS)/graphene multilayers to address the following issues: 1) The intrinsic mechanism response for the energy-gap opening of graphene/ graphene multilayers under electric field, and predicting the possible ways to improve the energy gap. 2) For [PS]n/[graphene]m/[PS]n (m,n = 1,2) multilayers, we will investigate the band-gap behaviors of graphene. By analysing the different contributions of structures, component, electronic properties, and stacking order, we will explore the intrinsic mechanism of energy-gap modulation under electric field. 3) Based on the revealed mechanism, we will design practicable multilayers structures to improve the energy gap. Through our studies, we wi

英文关键词： First-principles calculations；Graphene；Band Gap；Multi-layers；