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用密度泛函理论B3LYP方法,在6-31G基组水平下,选用GAUSSIAN03程序,对聚噻吩未掺杂体系及其掺杂体系(包含6个噻吩环)进行了计算。引用极子和双极子模型并模拟以Cl作为具体P型掺杂剂,分析了未掺杂体系、极子掺杂体系、双极子掺杂体系的吸收光谱性质.对实验得出的吸收光谱性质进行理论解释,得出了与实验观察规律性一致的结果.初步探讨了形成双极子构型时两个掺杂剂原子与聚噻吩链接近的方式一掺杂剂离子应该是在聚噻吩链的同一侧来接近聚噻吩链的。
The density functional theory B3LYP method was used to calculate the polythiophene undoped system and its doping system (including 6 thiophene rings) by using the GAUSSIAN03 program at the 6-31G basis set level. By referring to the model of polaron and bipolar and simulating Cl as specific p-type dopant, the absorption spectra of undoped system, doping system and bipolar doping system were analyzed. The experimental absorption Spectral properties of the theoretical interpretation of the results obtained with the observed regularity of the experimental results preliminary discussion of the formation of bipolar configuration of two dopant atoms and polythiophene chain approach a dopant ions should be in the poly Thiophene chain on the same side to access the polythiophene chain.