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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.
One-dimensional conjugated carbon-based materials with benzene ring as the basic unit, has excellent conductivity, the development of molecular optoelectronic devices requires both high conductivity under the premise of both electron rich or less electronic features.This work designed thiophene ring substitution The molecular model of oligo-benzo [1,2-b: 4,5-b ’] dithiophene (BmT) and oligothiophene (TnP) doped with one-dimensional conjugated carbon-based materials was investigated by using density functional theory The effect of doping position and doping on the transport behavior was studied by the method of equilibrium Green’s function.The substitution of doping of one-dimensional conjugated carbon-based material with thiophene ring effectively enhanced the electron transport efficiency of the material.The BmT and TnP molecules Of the conductive properties with the length of the molecular change that molecular conjugation determines the efficiency of electron transport trans-BmT and TnP molecules with multiple electron transport path, while cis-BmT and TnP molecules with increasing molecular length, experienced by the The transition from single electron transport path to multiple electron transport paths provides an important reference for the development of high performance carbon-based molecular electronic materials.