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.

该项目旨在了解，开发和应用基于低带隙分子组装成多维架构的光电功能，以实现下一代高性能本体异质结（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，结合形态控制的光增强电荷传输和创新的光增强或捕获结构。虽然先前研究的关键OSC参数如能级匹配和电荷载流子迁移率可以在制造之前筛选，但对于优化至关重要的活性层形态难以通过简单的分子结构分析来预测。在即将到来的项目中，我们将利用我们以前的研究成果，结合基于自组装网络和光诱导活性层结构的改进构建模块，实现从形态分析到系统形态和结构控制的范式转变。对于内部OSC结构，我们将合成创新的苝酰亚胺A衍生物，这些衍生物在其功能基团上进行优化，允许复杂的2d和3d结构。通过有效地结合材料设计，合成和光伏评估，我们将确定高迁移率，低带隙的D材料，采用我们最初的概念，提高醌型共振的D-A材料。A和D的协同优化将导致高性能的非富勒烯OSC。虽然这条路线将影响纳米尺度上的分子有序性，但光辅助过程（如通过交联或光诱导传质的光图案化）将在微观尺度上构建活性层，与D和A的开发和理论建模不断相互作用。图案化将不仅用于增强电荷分离和转移，而且还用于产生外部光导和重新分布光子结构，例如基于结构化光聚合物的非周期性结构或表面浮雕光栅，从而显著提高整体性能。因此，我们采用光作为控制单元的形态和表面结构和lightharvesting.Multiscale建模将提供一个基本的理解之间的关系的分子结构和电子性质的D和A组件和OSC效率。结合量子力学计算与原子和粗粒分子动力学，我们将预测自组装或光图案化网络的形状，支持先进形态学的发展。研究了分子的迁移率和堆积以及聚合物缠结或有序/无序转变对整体电子性质的影响。因此，理论将有助于建立设计规则，为进一步的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