A Systematic Approach to the Design Optimization of Light-Absorbing Indenofluorene Polymers for Organic Photovoltaics

被引：52

作者：

Kirkpatrick, James ^{[1
]}

Nielsen, Christian B. ^{[2
,3
]}

Zhang, Weimin ^{[2
,3
,4
]}

Bronstein, Hugo ^{[2
,3
]}

Ashraf, R. Shahid ^{[2
,3
]}

Heeney, Martin ^{[2
,3
]}

McCulloch, Iain ^{[2
,3
]}

机构：

[1] Univ Oxford, Inst Math, Oxford OX1 3LB, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[3] Univ London Imperial Coll Sci Technol & Med, Ctr Plast Elect, London SW7 2AZ, England

[4] Guangxi Univ Nationalities, Nanning 530006, Peoples R China

来源：

ADVANCED ENERGY MATERIALS | 2012年 / 2卷 / 02期

关键词：

conjugated polymers; DFT calculations; molecular simulations; organic photovoltaics; solar cells; SOLAR-CELLS; CONJUGATED POLYMERS; MOLECULAR-WEIGHT; PERFORMANCE; EFFICIENCY; INDACENODITHIOPHENE; APPROXIMATION;

D O I：

10.1002/aenm.201100622

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The synthesis and optimization of new photovoltaic donor polymers is a time-consuming process. Computer-based molecular simulations can narrow the scope of materials choice to the most promising ones, by identifying materials with desirable energy levels and absorption energies. In this paper, such a retrospective analysis is presented of a series of fused aromatic push-pull copolymers. It is demonstrated that molecular calculations do indeed provide good estimates of the absorption energies measured by UV-vis spectroscopy and of the ionization potentials measured by photoelectron spectroscopy in air. Comparing measured photovoltaic performance of the polymer series to the trend in efficiencies predicted by computation confirms the validity of this approach. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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收藏

页码：260 / 265

页数：6

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