压力下掺杂石墨烯超导电性的第一原理研究

项目名称： 压力下掺杂石墨烯超导电性的第一原理研究

项目编号： No.U1304612

项目类型： 联合基金项目

立项/批准年度： 2014

项目学科： 无线电电子学、电信技术

项目作者： 周大伟

作者单位： 南阳师范学院

项目金额： 32万元

中文摘要： 自从成功的研制出石墨烯以来，因其新颖的物理化学特性，迅速成为新型碳功能材料的研究焦点。然而在众多的研究焦点中，其可能存在的超导被大多数人所忽略。石墨烯是带隙为零的半导体，通过在石墨烯中引入掺杂原子可以使其变成金属，从而可能展现出超导。本项目将通过计算机模拟深入、系统地研究在单层石墨烯中掺杂不同元素（如Y、Sc、Nb、V、Zr、S、Se、Yb、Te等）并施加一定压力后掺杂石墨烯的稳定性、电子结构、超导的产生和随压力变化的内在机制等等。理论预测掺杂何种元素以及在多大压力下可能形成具有高超导转变温度的石墨烯。本项目的完成为实验上成功研制超导石墨烯提供重要的理论依据，同时也为压力下掺石墨烯的结构与物性的一般性规律提供知识储备。项目的完成在满足国家需求和解决材料物理前沿科学问题等方面具有重要意义。

中文关键词： 超导；二维材料；石墨烯；；

英文摘要： It has become a focus of new carbon functional materials due to its novel physical and chemical properties since the first successful isolation of graphene. However, the potential superconductivity of graphene is ignored. The bandgap of graphene is zero，but graphene may become a superconductor by the introduction of doping atoms in the monolayer graphene. In this project, we will investigate the stabilities, electronic structures and the origin of superconducting properties in doping graphene with different elements (such as Y, Sc, Nb, V, Zr, S, Se, Yb, Te, etc.) under the external pressure by means of computer simulation . The theoretical predictions mainly focus on the following problems: what doping elements and how much pressure can lead graphene to become a superconductor with high superconducting transition temperature. The completion of our project will provide guidelines for experiment to design a grapehene superconductor with high superconducting transition temperature, provide for the general law of the pressure on the structural and physical properties of doped graphene, and it is also important for meeting the national needs and solving the issues of scientific frontier materials .

英文关键词： superconductivity；two dimensional material；graphene；；