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. 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.