导电聚合物吡咯的理论模拟研究

项目名称： 导电聚合物吡咯的理论模拟研究

项目编号： No.21203097

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： 戴亚飞

作者单位： 南京师范大学

项目金额： 25万元

中文摘要： 聚吡咯（PPy）是研究和使用较多的导电高分子聚合物，它独特的力、光、电的特性使得它被广泛应用于光电二极管、传感器、太阳能电池等领域。由于目前对PPy导电机理的理解还存在争议，影响导电性能的因素还不够明确,因此PPy的应用效率一直难以提高。本课题拟采用第一性原理与自适应煺火蒙特卡罗相结合的方法对聚吡咯进行理论模拟研究,通过分析吡咯长链、支链以及多链系统的几何结构、电荷分布、自旋分布以及电子能级结构等，进一步理解其导电机理。在此基础上,将静态电子结构分析与动态电荷输运模拟相结合,通过研究不同结构，不同掺杂物、掺杂浓度下的氧化态吡咯链上载流子的迁移率,来分析影响导电性能的因素。通过本课题的研究，渴望能提高聚吡咯在发光二极管以及聚合物半导体等方面的应用效率，同时也为实现聚吡咯在其他领域的应用提供理论依据。

中文关键词： 吡咯；密度泛函理论；蒙特卡罗；导电聚合物；导电机理

英文摘要： Polypyrrole (PPy) is one of the typical conjugated conducting polymers. Because of its unique mechanical, optical and electrical properties, it has been widely used in organic light-emitting diode, sensors and solar cells. However, since there is still controversy on understanding the conducting mechanism and the factors affect the PPy's conductivity are not so clear , it is a bottleneck to improve the application efficiency of PPy. In this project, the first-principles and the adaptive tempering Monte Carlo method will be combined to study the the long chain, branch chain oligomers and multiple chains systems. The conducting mechanism of PPy will be further understood through geometry, charge distribution and spin distribution analysis. After that, the charge transport analysis will be used to find the factors which could affect the conductivity by studying the oxidized ppy with various dopants at different oxidized levels. It will be helpful to improve the application efficiency of PPy in light-emitting diode and polymer semi-conductor. At the same time, hope this project can help expand PPy's application fields.

英文关键词： Pyrrole；DFT；Monte Carlo；conducting polymer；conducting mechanism