不同烷基取代对聚噻吩衍生物电子结构的影响

The Effect of Different Alkyl Substitute on the Electronic Structure of Polythiophene Derivatives

采用密度泛函(DFT)B3LYP方法优化和计算了3-烷基噻吩及低聚物的电子性能,给出了单体、低聚物的LUMO、HOMO图,全部的优化采用6-31G*基组。3-烷基噻吩四聚体的能隙分别为1.90 eV,2.20 eV,2.83 eV。随着聚合度的增加,环与环之间的共轭程度增大,聚合物的能隙逐渐减小,可以作为设计低能隙导电聚合物给体材料。

Theoretical studies on 3-alkylthiophene and oligomers were performed with density functional theory（DFT） method of B3LYP optimization and calculation using Gaussian09 software package.And monomers,oligomers of LUMO,HOMO outline figure are obtained.All of the optimization using 6-31G＊ basis set calculations.The energy gap of 3-alkylthiophene tetramer are 1.90 eV,2.20 eV,2.83 eV,respectively.As the chain growth,the degree of conjugation between the ring and the ring increases,the energy gap of the polymer decrease,which can be used to design a low band gap polymer donor material.