新型杂原子稠芳环n-型有机半导体的结构及电子迁移率理论研究

项目名称： 新型杂原子稠芳环n-型有机半导体的结构及电子迁移率理论研究

项目编号： No.21372116

项目类型： 面上项目

立项/批准年度： 2014

项目学科： 有机化学

项目作者： 居学海

作者单位： 南京理工大学

项目金额： 40万元

中文摘要： n-型有机半导体(n-OSC)的发展远落后于p-型有机半导体，寻求高性能n-OSC是当前有机电子学的难题之一。本项目以含S、Se杂原子稠芳环n-OSC分子为研究对象，重点研究稠环分子结构、杂原子和吸电子基团(-F, -CN, -CF3等)对其稳定性和电子传输性能的影响。用密度泛函与Monte Carlo模拟相结合的方法预测分子晶体结构，以晶体中不同堆积方式的邻近分子作为分子间电荷传输的基本单元，求得分子间电子耦合交换积分。基于跳跃模型和Marcus电荷转移理论、考虑原子核振动隧道效应、修正分子间振荡跳跃几率并将均质扩散模型推广到非均质体系，求得电荷扩散系数和电子迁移率。阐明能带结构、杂原子d轨道特征、π共轭电子云密度分布和分子间堆积方式与电荷传输性质之间的关系。揭示调控n-OSC性能的关键因素。筛选出若干新型高迁移率和高稳定性n-OSC。这将对丰富OSC理论、促进有机电子学的发展具有意义。

中文关键词： n-型有机半导体；杂原子稠芳环；电子迁移率；吸电子基团；各向异性

英文摘要： The development of the n-type organic semiconductor (n-OSC) has lagged far behind that of p-type. One of challenge tasks in the organic electronics is to develop n-channel semiconductor with ambient stability and high electronical performance. The research objects of this project include the S and Se fused heteraromatic hydrocarbons. More attention will be paid to the influences of molecular structures, heteratoms and electron-drawing substituents (-F, -CN, -CF3, et al) on the stability and electron mobility. The structures of molecular crystals will be predicted by use a combined method of density functional theory and Monte Carlo simulation. The adjacent molecules in different crystal packing are regarded as the basic units of intermolecular charge transfer, and the electronic coupling exchange integral between adjacent molecules will be obtained on that basis. The charge diffuse constant and electronic mobility are evaluated by the hopping model and Marcus electron-transfer theory in combination of nuclear tunneling effects. The homogeneous diffusion model will be expanded to the heterogeneous system by calibrate the probability of bounce back. The relationship of band structure, characteristic of d-orbital at heteratoms, distribution of conjugated π electrons and molecular packing on the charge transfer prop

英文关键词： n-type organic semiconductor；fused heteraromatic compounds；electronic mobility；electron-withdrawing group；anisotropic