Multidimensional photoresponsive molecular architectures for high performance solar cells

用于高性能太阳能电池的多维光响应分子结构

• 批准号: 333419941
• 负责人: Professorin Dr. Cornelia Denz
• 金额: --
• 依托单位: Physikalisch-Technische Bundesanstalt (PTB)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/333419941?language=en
• 关键词: Multidimensional; photoresponsive; molecular; architectures; performance

This project aims to understand, develop, and apply optoelectronic functionalities based on the assembly of low band gap molecules into multidimensional architectures for the realization of next generation high-performance bulk heterojunction (BHJ) organic solar cells (OSCs). Our integral approach includes molecular networks of novel donors (D) and acceptors (A), photoenhanced charge transport combined with morphology control and innovative light enhancing or harvesting structures. While crucial OSC parameters as energy level matching and charge carrier mobility, studied previously, can be screened prior to fabrication, active layer morphology, which is central for optimization, is hard to predict by simple molecular structure analysis. In the upcoming project, we will exploit our previous results to perform a paradigm shift from morphology analysis to systematic morphology and architecture control combined with improved building blocks based on self-assembled networks and light-induced active layer structuring.For the inner OSC structure, we will synthesize innovative perylene bisimide A derivatives that are optimized in their functional groups allowing complex 2d and 3d structures. By effectively combining material design, synthesis, and photovoltaic evaluation, we will identify high-mobility, low-bandgap D materials, employing our original concept of enhancing the quinoid resonance of D-A materials. Synergetic A and D optimization will lead to high-performance non-fullerene OSCs.While this route will influence molecular order on the nanoscale, light-assisted processes like photo-patterning via crosslinking or photo-induced mass transfer will structure the active layer on the microscale, in constant interplay with D and A development and theoretical modeling. Patterning will not only be used to enhance charge separation and transfer, but also to generate outer light-guiding and redistributing photonic structures, e.g. aperiodic structures or surface relief gratings based on structured photopolymers, considerably improving the overall performance. Thus, we employ light as a control unit for both morphology and surface structuring and light harvesting.Multiscale modeling will provide a fundamental understanding of the relation between molecular structure and electronic properties of the D and A components and the OSC efficiency. Combining quantum-mechanical calculations with atomistic and coarse-grained molecular dynamics, we will predict the shape of self-assembled or photo-patterned networks, supporting the development of an advanced morphology. The effect of molecular mobility and stacking as well as polymer entanglement or order/disorder transitions on the overall electronic properties is studied. Thus, theory will contribute to establishing design rules for further OSC optimization.

该项目旨在理解，开发和应用基于低条带隙分子组装到多维体系结构中的光电功能，以实现下一代高性能散装异质结（BHJ）有机太阳能电池（OSC）。我们的整体方法包括新型供体（D）和受体（A）的分子网络，光电传输结合形态控制和创新的光增强或收获结构。尽管以前所研究的至关重要的OSC参数作为能级匹配和电荷载体迁移率，但可以在制造前进行筛选，但很难通过简单的分子结构分析来预测活跃的层形态，这是进行优化的主动层形态。在即将到来的项目中，我们将利用以前的结果来执行从形态分析到系统形态学和建筑控制控制的范式转变，并基于自组装网络和光诱导的活动层结构的改进的构建块。我们将合成在其功能组中优化的允许复杂2D和3D结构的创新的双酰亚胺A衍生物。通过有效地结合材料设计，合成和光伏评估，我们将采用我们最初的概念来确定高弹性，低频道D材料，以增强D-A材料的奎因类似共振。协同A和D优化将导致高性能非富勒烯OSC。尽管该路线会影响纳米级的分子秩序，而光辅助过程（例如通过交联或光诱导的传质构建光图像）将在上面构建活性层。显微镜，在与D的恒定相互作用以及一个发展和理论建模中。图案不仅将用于增强电荷分离和转移，还将用于产生外部光引导和重新分布光子结构，例如基于结构化光聚合物的大道结构或表面浮雕光栅，可大大改善整体性能。因此，我们利用光作为形态和表面结构和光收集的控制单元。数量建模将提供对D和成分的分子结构与电子特性之间的关系的基本理解以及组件与振荡效率。将量子力学计算与原子和粗粒的分子动力学相结合，我们将预测自组装或照片图案网络的形状，从而支持高级形态的发展。研究了分子迁移率和堆叠以及聚合物纠缠或秩序/障碍转变对整体电子特性的影响。因此，理论将有助于建立设计规则以进行进一步的OSC优化。

项目成果

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells.

• DOI: 10.1039/d1cp00674f
• 发表时间: 2021-05
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: Tobias Koch;Jim Bachmann;Tobias Lettmann;N. Doltsinis

Exciton transfer free energy from Car-Parrinello molecular dynamics.

Car-Parrinello 分子动力学中的激子转移自由能

• DOI: 10.1039/c9cp06419b
• 发表时间: 2020
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: C. Schwermann;N. L. Doltsinis
• 通讯作者: N. L. Doltsinis

Aperiodic biomimetic Vogel spirals as diffractive optical elements for tailored light distribution in functional polymer layers

• DOI: 10.1088/2040-8986/abf8cc
• 发表时间: 2021-04
• 期刊: Journal of Optics
• 影响因子: 2.1
• 作者: M. Merkel;T. Schemme;C. Denz

Roadmap on structured light

• DOI: 10.1088/2040-8978/19/1/013001
• 发表时间: 2017-01-01
• 期刊: JOURNAL OF OPTICS
• 影响因子: 2.1
• 作者: Rubinsztein-Dunlop, Halina;Forbes, Andrew;Weiner, Andrew M.
• 通讯作者: Weiner, Andrew M.

P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy.

• DOI: 10.1039/c5cp06704a
• 发表时间: 2016-02
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: T. Winands;M. Böckmann;T. Schemme;Phong-Minh Timmy Ly;D. H. de Jong;Zhaohui Wang;C. Denz;A. Heuer;N. Doltsinis