聚茚并茚及其取代衍生物的理论研究

Theoretical Studies on Polyindenoindenes and Their Derivatives

用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究,探讨了取代基效应.计算得到聚茚并茚及其取代物是一类具有较低带隙的半导体.取代基效应表明,吸电子基团的取代使聚合物的电子亲和势增大,而给电子基团的取代则导致电离势减小,但取代基效应不能改变聚合物的半导体性质.

The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method. The substituent effect is also discussed. The calculated results show that these polymers are semiconductors with low band gaps. In addition, although the band gap decreases for most of the substituted derivatives of polyindenoindenes, the polymers cannot be conductors in the intrinsic state by the substitution. Electron affinity of the substituted PInlns chain is raised due to the substitution of electron - withdrawing substituentes, while ionization potential is decreased for the electron - donating substituentes. Therefore, the substitution of electron - donating group is favorable for p - type doping, while the substitution of electron - withdrawing group for n - type doping.