大面积单晶石墨烯及理想石墨烯纳米条带生长机理的多尺度理论研究

项目名称： 大面积单晶石墨烯及理想石墨烯纳米条带生长机理的多尺度理论研究

项目编号： No.11204286

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 崔萍

作者单位： 中国科学技术大学

项目金额： 24万元

中文摘要： 制备大面积单晶石墨烯及理想石墨烯纳米条带结构是当今石墨烯基础与应用研究领域所公认的疑难问题。目前，实验上如何实现低温、大面积生长单晶石墨烯，以及制备出超窄、边缘可控的石墨烯纳米条带，亟需在相关理论研究上有大的突破。本项目拟采用基于第一性原理的多尺度模拟方法，研究在过渡金属基底上化学气相沉积方法生长石墨烯的机理及调控。具体内容包括：1）定量探讨范德华吸引力对不同碳源分子在金属表面上热力学和动力学过程的影响，从而阐明石墨烯低温生长的机制及优化实验条件；2）在原子尺度阐明石墨烯生长过程中形成晶界的机理，进而设计出合适的超结构合金表面以抑制在大面积单晶石墨烯生长中晶界的形成；3）选择具有最优局部几何结构的金属台阶表面为催化基底，结合使用具有最佳分子结构的碳源，探讨制备超窄、边缘可控的纳米条带的动力学通道。本课题的成功进展将为大面积生长单晶石墨烯及可控石墨烯纳米条带提供有指导意义的新思路与理论依据。

中文关键词： 单晶石墨烯；晶界；石墨烯纳米条带；双层石墨烯；激子效应

英文摘要： Large-area production of single-crystalline graphene and fabrication of ideal graphene nanoribbons (GNRs) are widely recognized to be standing challenges in fundamental and applied studies of graphene. How to experimentally realize low-temperature and large-area fabrication of single-crystalline graphene, and synthesize ultra-narrow GNRs with controllable edges, calls for major advances in related theoretical studies. Using first-principles based multi-scale modeling approaches, we propose to study the atomic-scale growth mechanisms of graphene on transition metal substrates by chemical vapor deposition and the optimal growth conditions for fabricating graphene nanostructures. Our research thrusts include: (1) Quantitative investigation of the effects of the ubiquitous van der Waals attraction on the thermodynamic and kinetic processes of different carbon sources deposited on the catalytic metal substrates, aiming to clarify the underlying mechanism for low-temperature growth of graphene, and identify the preferred experimental growth conditions; (2) Exploration of the dominant formation mechanism of high-density grain boundaries (GBs) undesirably introduced during graphene growth, followed by devising proper superstructural alloy surfaces to suppress the formation of GBs during large-area single-crystalline gra

英文关键词： single-crystalline graphene；grain boundaries；graphene nanoribbon；bilayer graphene；exciton effect