Theoretical Investigation on the Luminescent Properties of PTB/PBI Copolymer

Abstract

The monomers and oligomers of the PTB (poly-p-phenylenebenzobisthiazole, n＝1～5) and PBI (poly-2,2'-m-phenylene-5,5'-bibenzimidazole, n＝1～4) have been studied using the density functional theory. Through computation the following information can be got: PTB, a fully conjugated rigid-rod polymer has better electron injection and transportation ability, while PBI, a partially conjugated coil-like polymer has better hole injection and transportation ability. The maximum absorption and emission wavelength of PBI are shorter than those of PTB, eg. the absorption and emission spectrum of PBI are blue-shifted compared with PTB. A addition of partially conjugated PBI into the fully conjugated PTB can improve the processibility as well as hole injection/transportation ability. And the absorption and emission spectrum of PTB/PBI will be blue-shifted.

Key words: density functional theory, luminescent property, PTB/PBI copolymer

Cite this article

LI, Yuan-Yuan, REN, Ai-Min*^,1, FENG, Ji-Kang*^,1,2, YANG, Li^{1. Theoretical Investigation on the Luminescent Properties of PTB/PBI Copolymer[J]. Acta Chimica Sinica, 2008, 66(10): 1196-1202.}

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聚对苯基苯并二噻唑及聚-2,2'-间苯基-5,5'-二苯并咪唑体系发光性质的理论研究