Charge doping effect on σ-π conjugated copolymers

Abstract

The charge-doping effect on the geometric and the electronic structures of organosilicon oligomers nSi x (C=C) y + has been studied using density functional theory. Charge-doping can significantly lower the excitation energies. Interchain hole hopping mainly occurs between the -conjugated units. A doped nSi x (C=C) y + oligomer can undergo a structural rearrangement. The simulated UV/vis absorption peak of the rearranged structure is located at higher energy than the non-rearranged one. The hole transfer rate is significantly decreased if a doped molecule undergoes a rearrangement. These results offer a basis to explain previously observed experimental phenomena.