噻吩环取代掺杂一维共轭碳基材料的电子输运
发布时间：2019-06-03 23:55
【摘要】：一维共轭碳基材料以苯环为基本单元,具有优越的导电性,分子光电器件的发展要求其在高导电性的前提下兼具富电子或少电子特征.本工作设计了噻吩环取代掺杂一维共轭碳基材料的寡聚苯并[1,2-b:4,5-b']二噻吩(BmT)和寡聚噻吩(TnP)分子模型,利用密度泛函理论结合非平衡格林函数方法研究了掺杂位置和掺杂程度对其输运行为的影响.噻吩环在一维共轭碳基材料上的取代掺杂有效提升了材料的电子输运效率.BmT和TnP分子的导电特性随分子长度的变化表明分子的共轭程度决定了电子输运效率.反式BmT和TnP分子具有多条电子传输路径,而顺式BmT和TnP分子随着分子长度增加,经历了由单条电子传输路径至多条电子传输路径的转变.该研究结果为开发高性能碳基分子电子材料提供了重要参考.
[Abstract]:One-dimensional conjugated carbon-based materials take benzene ring as the basic unit and have superior conductivity. The development of molecular optoelectronic devices requires that they have both electron-rich or low-electron characteristics under the premise of high conductivity. In this work, the molecular models of oligopolybenzo [1,2 b 鈮，
本文编号：2492321
[Abstract]:One-dimensional conjugated carbon-based materials take benzene ring as the basic unit and have superior conductivity. The development of molecular optoelectronic devices requires that they have both electron-rich or low-electron characteristics under the premise of high conductivity. In this work, the molecular models of oligopolybenzo [1,2 b 鈮，
本文编号：2492321
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