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用密度泛函理论(DFT)方法研究了基于苯并噻二唑和硅芴的一系列聚合物的基态和激发态结构、传输和荧光性质.聚合物的能隙、电离能、电子亲和势、最低激发能以及吸收光谱通过外推法得到.结果表明空穴、电子注入和传输性质受苯并噻唑在硅芴上的位置以及正丁基在噻吩上的位置影响很大.(SiF2-DHTBT1-m)n和(SiF1-DHTBT1-m)n(SiF和DHTBT分别代表硅芴和4,7-二(2-噻吩基)-2,1,3-苯并噻二唑)表现出较好的空穴和电子注入性质,而(SiF1-DHTBT1-o)n和(SiF1-DHTBT1-p)n的电荷注入性质较差.除(SiF1-DHTBT1-o)n外,聚合物的荧光光谱处于红光范围.
The density functional theory (DFT) method was used to study the structure, transport and fluorescence properties of a series of polymers based on benzothiadiazole and fluorene. The energy gap, ionization energy, electron affinity , The lowest excitation energy and the absorption spectrum were obtained by extrapolation.The results show that the hole, electron injection and transport properties are greatly influenced by the positions of benzothiazoles on the fluorene and the position of the n-butyl groups on the thiophene (SiF2-DHTBT1 -m) n and (SiF1-DHTBT1-m) n (SiF and DHTBT represent respectively fluorene and 4,7-bis (2-thienyl) -2,1,3-benzothiadiazole) (SiF1-DHTBT1-o) n and (SiF1-DHTBT1-p) n have poor charge injection properties except for (SiF1-DHTBT1-o) n, the fluorescence spectrum of the polymer is in the Red light range.