A-site Modified Hybrid Perovskites: Compositional Engineering and Role of Grain Boundaries on Optoelectronic Properties (ASTRAL)

A 位改性杂化钙钛矿：成分工程和晶界对光电性能的作用 (ASTRAL)

• 批准号: 423745771
• 负责人: Professor Dr. Sanjay Mathur
• 金额: --
• 依托单位: Institut für Anorganische Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/423745771?language=en
• 关键词: site; Modified; Hybrid; Perovskites; Compositional

Hybrid lead iodide perovskites based on a mixture of A-site cations have attracted significant attention due to their higher stability when compared to the parent compound methyl ammonium lead triiodide. The objectives of this project center around fundamental understanding of formability, crystallization and grain boundary engineering in solution-processed A-site modified hybrid alkyl ammonium lead iodide perovskites. Through an integrated synthesis, processing and computational effort, functional perovskite inks with optimal crystal size and solvent chemistry will be developed to examine the optoelectronic properties of solid-state absorber films in device structures. In order to understand the synergistic effect of multi-cation hybrid perovskite structures, detailed information on the role and position of the different A-site cations and crystal symmetry is critically important. Owing to the chemical and structural degrees of freedom, we propose to systematically vary the substitution of A-site cations, which are majorly responsible for the structural parameters (tolerance factor) and modulations in optical band gap The research tasks in this project will primarily focus on (i) formulation of perovskite inks based on A-site modified chemical compositions ((A1,A2,A3,A4)PbI3) in conjunction with solution studies to develop synthetic protocols for controlled crystal growth and test new solvent systems for precise crystal engineering (ii) control of on-surface grain growth and tailoring of grain boundaries in single and tandem application methods (spin-coating and electrospraying) (iii) fabrication of perovskite solid-state absorber films to investigate the transport properties as function of the size of perovskite domains (iv) detailed understanding of perovskite materials, their composition, nucleation and layer growth and effects of intergranular and intragranular transport mechanisms in predevice structures (v) demonstrate the impact of A-site engineering in mixed-cation perovskites by validating the experimental data through DFT calculations and (vi) fabricate thin film solar cell device structures and evaluation of the solvent influence, deposition technique and processing conditions on the device performance and stability. Preliminary studies on degradation of pre-device structures through light or heat-stimulated processes will be initiated as well. In summary, this interdisciplinary effort will pursue an integrated synthesis – application – modelling approach to gather new insights in the nucleation behavior of perovskite crystals with A-site variations and in-situ studies on solvent effects to obtain stable and processable inks, film formation and understanding of pre-device structure towards optical and transport properties that will be validated by DFT calculations on defect chemistry of A-site mixed systems and modelling of grain boundary transport.

基于A位阳离子的混合物的杂化碘化物钙钛矿与母体化合物化合物三二氧化氮相比，由于其较高的稳定性引起了极大的关注。该项目的目标围绕对溶液处理的A位置修饰的杂化烷基烷基碘化碘化钙钛矿中的形成性，结晶和晶界工程的基本理解。通过集成的合成，加工和计算工作，将开发具有最佳晶体大小和溶剂化学性质的功能性钙钛矿油墨，以检查设备结构中固态吸收膜的光电特性。为了理解多燃料混合钙钛矿结构的协同作用，有关不同A位置阳离子和晶体对称性的作用和位置的详细信息至关重要。由于化学和结构性的自由度，我们建议系统地改变A位阳离子的替代，这些阳离子主要负责结构参数（公差因子）和光学限额的调制。该项目中的研究任务主要集中在（i）基于perovskite Ink的（i）基于perovskite inks的perovskite intek preovskite intk的PEB（a）perifient peb（I）基于perovskite ints的PER pebifient pers predifient perbififiend perbifient perbient（a）。 conjunction with solution studies to develop synthetic protocols for controlled crystal growth and test new solution systems for precise crystal engineering (ii) control of on-surface grain growth and tailoring of grain boundaries in single and tandem application methods (spin-coating and electrospraying) (iii) fabrication of perovskite solid-state absorber films to investigate the transport properties as function of the size of perovskite domains (iv) detailed understanding钙钛矿材料的组成，成核和层的生长以及晶间和内部转运机制在预启动结构（V）中的影响表明，通过DFT计算验证了混合阳离子钙化的钙化perovskites中A站点工程的影响，通过DFT计算来通过DFT计算和（VI）制造薄膜薄膜和评估的效果和评估对构建效果和构建技术的处理，并构建了构建技术，并构建了构建技术。还将启动有关通过光或热刺激过程降解设备结构降解的初步研究。 In summary, this interdisciplinary effort will pursue an integrated synthesis – application – modelling approach to gather new insights in the nucleation behavior of perovskite crystals with A-site variations and in-situ studies on solvent effects to obtain stable and processable inks, film formation and understanding of pre-device structure towards optical and transport properties that will be validated by DFT calculations on defect chemistry of A-site mixed systems and modelling of晶界运输。