Coupled experimental and theoretical investigation of the process parameters controlling the perovskite structure formation: towards thick defect-free layers

控制钙钛矿结构形成的工艺参数的耦合实验和理论研究：走向厚的无缺陷层

• 批准号: 506698391
• 负责人: Dr.-Ing. Tian Du, Ph.D.
• 金额: --
• 依托单位: Department Werkstoffwissenschaften
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/506698391?language=en
• 关键词: Coupled; experimental; theoretical; investigation; process

Hybrid organic-inorganic perovskite materials have rapidly emerged as a highly promising alternative to silicon solar cells. However, the fundamental properties of the film formation mechanisms during solution-processing of the photoactive layers still remain poorly understood, which hinders the development of thick, vertically monolithic perovskite films with superior semiconducting quality. In this project, the main goal is to develop a precise model predicting film formation of solution-processed perovskite films, gain control over the fundamental governing mechanisms, and subsequently improve the film morphology.We propose a coupled approach where experimental measurements and simulation results complement each other. We will develop and use an in-situ measurement chamber to monitor the film formation under controlled conditions and in parallel we will perform phase field simulations of the nucleation and growth of perovskite crystals upon drying and post-processing. This will give insight into the morphology formation process, as well as into structural features of the dried film such as surface coverage, roughness, crystal sizes and stacking. We aim at establishing mechanistic rules regarding the impact of process parameters such as solvent choice, quenching temperature, rate and method, and post-drying steps on the final film quality. We will also investigate how nucleation agents introduced in the solution or at the substrate can be used to monitor nucleation and improve the film quality. The established physics-based design rules for ink formulation and process parameters will be used to demonstrate experimentally defect-free polycrystalline film structures, even for thick layers and for different precursor solution formulations. Selected perovskite films will be completed to solar cells in order to validate the impact of the morphology improvement on the photovoltaic performance.

有机-无机混合钙钛矿材料已迅速成为硅太阳能电池的极具前景的替代品。然而，在光活性层的溶液加工过程中的膜形成机制的基本性质仍然知之甚少，这阻碍了具有上级半导体质量的厚的垂直单片钙钛矿膜的开发。在这个项目中，主要目标是开发一个精确的模型来预测溶液处理钙钛矿薄膜的成膜，获得对基本控制机制的控制，并随后改善薄膜形态。我们提出了一种实验测量和模拟结果相互补充的耦合方法。我们将开发和使用一个原位测量室来监测受控条件下的薄膜形成，同时我们将在干燥和后处理过程中对钙钛矿晶体的成核和生长进行相场模拟。这将深入了解形态形成过程，以及干燥膜的结构特征，如表面覆盖度，粗糙度，晶体尺寸和堆叠。我们的目标是建立机械规则的影响，如溶剂的选择，淬火温度，速率和方法，以及后干燥步骤的最终薄膜质量的工艺参数。我们还将研究如何在溶液中或在基板上引入成核剂可以用来监控成核和提高薄膜质量。已建立的基于物理学的油墨配方和工艺参数的设计规则将用于实验证明无缺陷的多晶膜结构，即使对于厚层和不同的前体溶液配方。选定的钙钛矿薄膜将完成太阳能电池，以验证形貌改善对光伏性能的影响。