Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells

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• 作者：Nicolas Blouin ; Alexandre Michaud ; David Gendron ; Salem Wakim ; Emily Blair ; Rodica Neagu-Plesu ; Michel Belletê ; te ; Gilles Durocher ; Ye Tao ; Mario Leclerc
• 刊名：Journal of the American Chemical Society
• 出版年：2008
• 出版时间：January 16, 2008
• 年：2008
• 卷：130
• 期：2
• 页码：732 - 742
• 全文大小：412K
• 年卷期：v.130,no.2(January 16, 2008)
• ISSN：1520-5126

文摘

On the basis of theoretical models and calculations, several alternating polymeric structureshave been investigated to develop optimized poly(2,7-carbazole) derivatives for solar cell applications.Selected low band gap alternating copolymers have been obtained via a Suzuki coupling reaction. A goodcorrelation between DFT theoretical calculations performed on model compounds and the experimentalHOMO, LUMO, and band gap energies of the corresponding polymers has been obtained. This studyreveals that the alternating copolymer HOMO energy level is mainly fixed by the carbazole moiety, whereasthe LUMO energy level is mainly related to the nature of the electron-withdrawing comonomer. However,solar cell performances are not solely driven by the energy levels of the materials. Clearly, the molecularweight and the overall organization of the polymers are other important key parameters to consider whendeveloping new polymers for solar cells. Preliminary measurements have revealed hole mobilities of about1 × 10^-3 cm²·V^-1·s^-1 and a power conversion efficiency (PCE) up to 3.6%. Further improvements areanticipated through a rational design of new symmetric low band gap poly(2,7-carbazole) derivatives.