对称和不对称的1，2，5-噻二唑-1，4-戊氧苯基取代的四氮杂卟啉化合物有机半导体场效应性质的密度泛函理论研究

在密度泛函理论基础上研究了一系列对称和不对称的1,2，5-噻二唑-1，4-戊氧苯基取代的四氮杂卟啉化合物（s4）PzH2，（A4）PzH2，（cis-S2A2）PzH2和（SA3）PzH2（S=1,2，5-噻二唑-环，A=1,4-戊氧苯基，Pz=四氮杂卟啉）有机半导体场效应性质．分别研究了这一系列化合物的最高占有和最低未占有轨道能量，离子化能，电子亲合能和电荷传导过程中的重组能．在Marcus电子传导理论基础上计算了具有晶体结构的这四种化合物的电子耦合和迁移率．计算结果表明：化合物（S4）PzH2的电子迁移率为0．056cm^2·V^-1·S^-1，其他三种化合物（cis—S2A2）PzH2，（SA3）PzH2和（A4）PzH2的空穴迁移率分别为0．075，0．098和8．20cm^2·V^-1·S^-1．目前的工作是对这一系列1,2，5-噻二唑--1，4-戊氧苯基取代的四氮杂卟啉化合物有机半导体场效应性质的理论研究．

Density functional theory study on organic semiconductor for field effect transistors: Symmetrical and unsymmetrical porphyrazine derivatives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene moieties

Density functional theory (DFT) calculations were carried out to investigate the organic field effect transistor (OFET) performance of the symmetrical metal-free tetrakis (1,2,5-thiadiazole) porphyrazine (S4)PzH2 and tetrakis (1,4-diamyloxybenzene) (A4)PzH2 as well as the low-symmetry metal-free porphyrazine with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene groups in the ratio 2:2 (cis) and 1:3, that is, (cis-S2A2)PzH2 and (SA3)PzH2, (S = 1,2,5-thiadiazole ring, A = annulated 1,4-diamyloxy-benzene r...