弯曲状态下石墨烯及其衍生物的力学和力电耦合特性

项目名称： 弯曲状态下石墨烯及其衍生物的力学和力电耦合特性

项目编号： No.11504040

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 刘立钊

作者单位： 大连理工大学

项目金额： 21万元

中文摘要： 随着电子技术的发展，柔性电子学以其独特的柔性以及高效、低成本制造工艺在柔性显示、能源存储、智能传感等领域展现出重要的应用前景，有可能带来一场电子技术革命。对于柔性电子学，选择合适的柔性基底材料是其关键所在。石墨烯及其衍生物氧化石墨烯具有优异的物理性能，是理想的柔性电子器件材料。前人对基于石墨烯的柔性电子器件研究集中在实验制备和表征上，罕有相关的理论研究报道。因此，本项目以石墨烯和氧化石墨烯为研究目标，采用第一性原理方法结合半经验理论，研究石墨烯和氧化石墨烯在弯曲应变下的力学和电学特性，包括弯曲模量、弯曲刚度、电子结构以及电导输运特性等，得出不同弯曲应变下电输运特性的变化关系，寻找影响石墨烯和氧化石墨烯力电特性的关键因素（如弯曲方向，官能团种类、比例、覆盖度），探索具有优异力学和电学性能的新颖石墨烯衍生物，为实验制备高性能柔性电子学器件提供候选材料。

中文关键词： 石墨烯；石墨烯衍生物；力学性质；电学性质；弯曲

英文摘要： Due to the unique flexibility, massive fabrication and low cost, flexible electronics shows promising applications in flexible display, energy storage, and smart sensing, and can evoke a technology revolution. For the flexible electronics, the key issue is to choose an optimal substrate. Graphene and its derivative, graphene oxide, possess excellent physical properties, which should be ideal materials for the flexible devices. However, previous reports of graphene-based flexible devices focus on experimental fabrications and characterizations, few about theoretical predictions. Hence, it would be necessary to carry out theoretical investigations of the graphene-based materials for applications in flexible devices. In this project, employing density functional theory and semi-empirical methods, we proposed to study the mechanical and electronic properties of graphene and graphene oxide under bending, including bending modulus and stiffness, electronic structures and quantum conductance. Then, we will obtain the relationship between the bending strain and the electron transport of graphene and graphene oxide, as well as the dependence on bending direction and functional groups (e.g., types, oxygen coverage and ratio of the groups). Through analyzing the data, we will further identify the main factors determining mechanical and electronic properties of graphene and graphene oxide. These will be useful to explore novel graphene derivatives with excellent mechanical and electronic properties. The present project not only fills the gap of theoretical studies, but also provides promising candidates for high-performance graphene-based flexible devices.

英文关键词： Graphene;Graphene-based Derivatives;Mechanical Properties;Electronic Properties;Bending