Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular,Hooped,and Helical Derivatives

The novel linear,circular,hooped,and helical molecules based on oligo[8]thiophene were theoretically studied for the applications of charge transfer devices.To investigate the influence of topology for oligo[8]thiophene derivatives,the geometry structures,frontier molecular orbital(FMO) energies,charge transport properties,and stability property were predicted by density functional theory methods.The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap,and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules.We have also studied the stability properties of the designed molecules,and oligo[8]thiophene derivatives are more stable than the fused oligo[8]thiophene derivatives.