LI, YuanYuan
(State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
,
REN, AiMin
(State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
,
FENG, JiKang
(State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
,
YANG, Li
(State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
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...
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.
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.
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