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我们利用理论计算方法对两类聚合物:聚对苯基苯并二噻唑(PTB)和聚-2,2’-间苯基-5,5’-二苯并咪唑(PBI)进行研究,计算两类聚合物的性质并对其共混聚合物的性质进行预测.我们通过计算可以知道,PTB为具有良好平面性的全共轭刚性聚合物,而PBI为卷曲型的部分共轭聚合物.计算两类聚合物的电离能、电子亲和势.比较后发现PTB具有较好电子注入和传输能力,而PBI的空穴注入和传输能力比PTB稍好.与PTB相比,PBI的吸收与发射光谱蓝移.文章还预测PTB/PBI共混体系的发光性质.在全共轭PTB中添加部分共轭PBI以改善加工性能的同时,改善空穴的注入及传输能力,但会使体系的吸收及发射光谱蓝移。
We used theoretical calculations to study two classes of polymers: poly (p-phenylbenzobisthiazole (PTB) and poly-2,2’-m-phenylene-5,5’-dibenzimidazole (PBI) The properties of the two types of polymers are predicted and the properties of the polymer blends are predicted.We can know by calculation that PTB is a fully planar rigid conjugated polymer and PBI is a curly partially conjugated polymer. The ionization energies and electron affinities of the two types of polymers were calculated.Comparison showed that PTB had better electron injection and transport ability, while the hole injection and transport capacity of PBI was slightly better than that of PTB.Compared with PTB, PBI absorption and And the emission spectra were blue shifted.The luminescent properties of PTB / PBI blends were also predicted.The partial conjugate PBI was added to the fully conjugated PTB to improve the processing properties and to improve the hole injection and transport ability, Absorption and emission spectra blue shift.