以石墨烯为电极的光敏分子开关理论设计与性能调控

项目名称： 以石墨烯为电极的光敏分子开关理论设计与性能调控

项目编号： No.61201080

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 电子学与信息系统

项目作者： 范志强

作者单位： 长沙理工大学

项目金额： 25万元

中文摘要： 光敏分子开关可以通过光化学反应实现高低导电状态的转换，特点是响应时间短、可逆性好，将在未来信息存储中发挥重要的作用。目前，光敏分子开关通常选取金属材料作为电极，而以石墨烯为电极的研究报道还很少。石墨烯是迄今已知最薄的二维量子体系，具有结构稳定、导热性好、调控方式多等特点，是构成光敏分子开关理想的电极材料。本项目利用基于非平衡格林函数和密度泛函理论相结合的第一性原理计算方法，研究偶氮苯、二芳烯等典型光敏分子与质朴石墨烯电极构成分子开关器件的电子结构和输运性质。然后从调控石墨烯电极入手，定量地分析石墨烯电极宽度和手性、缺陷和形变、非对称连接以及边缘饱和原子取代对以石墨烯为电极的光敏分子开关电子输运性质的影响，拓宽调控光敏分子开关电子输运性质的途径。在此基础上，探寻新型光敏分子并设计出尺寸小、开关比高的开关器件，为推动光敏分子开关在信息存储方面的深入研究和实用化提供理论基础。

中文关键词： 分子器件；分子开关；密度泛函理论；；

英文摘要： The light-sensitive molecular switching can shift between the high-conductance and low-conductance by photochemical reaction. The short response time and reversible switch between two conductance states are two important features of these light-sensitive molecular switchings which allow them to play an important role in future information storage. So far, the light-sensitive molecular switching generally chooses the metal materials as the electrode, and seldom chooses the graphene. Currentlly, graphene is the most thin planar quantum system and has a lot of characters such as stable structure, high thermal conductivity, and easy modulation. Therefore, the graphene is considered as the perfect electrode material. In this project, we study the electronic structures and electronic transport properties of the molecular switchings consisting of the pristine graphene electrode and typical light-sensitive molecules such as azobenzene, diarylethene, etc. by using the first-principle method based on the non-equilibrium Green's function formalism and the density functional theory. Then, starting with modulations of graphene electrode, we quantitatively explore effects of width and chiral, defect and change, unsymmetrical connecting and doping on edge saturation atom of graphene on the electronic transport properties of th

英文关键词： molecular device；molecular switching；density functional theory；；