SusChEM: Design and Synthesis of New Lead-free Organometallic Halide Perovskite Materials

SusChEM：新型无铅有机金属卤化物钙钛矿材料的设计与合成

• 批准号: 1609306
• 负责人: Jiangeng Xue
• 金额: $ 50万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-15 至 2020-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1609306&HistoricalAwards=false
• 关键词: SusChEM; Design; Synthesis; New; Lead

Non-technical Description. In recent years a new class of materials, called organometallic halide perovskite materials, has emerged with a potential to improve a solar cell's performance while fabricated at low cost. Concerned with the adverse effects to environment and health due to the use of lead in the existing perovskite materials, which can be dissolved in water, the research team aims to discover and develop new lead-free organometallic halide perovskite materials that are environmentally friendly and stable. The expected outcome of this project enables a sustainable solar cell technology that is safe for commercial deployment to generate low-cost solar electricity. The research team participates in multiple educational and outreach activities to recruit, train and mentor graduate, undergraduate, and high school students, particularly from underrepresented groups, who are interested in materials science and engineering. In addition, the project team intends to openly disseminate the computer codes used to design these materials and to predict their structures and properties.Technical Description. The goal of this project is to use a computation-guided approach to study new lead-free organometallic halide perovskite materials with mixed metal ions. The lead-containing organometallic halide perovskite materials have shown great promise for offering superior optoelectronic properties to enable high performance photovoltaic action while allowing to be easily processed in solution or high vacuum. In this project, the research team seeks to replace the lead in these perovskite materials with ion pairs with the same or different valence states in specific ratios. The scientific tasks include: (1) computationally screening a large number of material candidates to identify promising candidates for further studies by employing high-throughput framework of MPInterfaces; (2) computational simulation of structure and properties of the identified candidates using density functional theory calculations; (3) solution-based synthesis of these perovskite materials in both thin film and bulk crystal forms; and (4) characterization of the electronic, optical, photovoltaic, and multiferroic behavior of these new perovskite materials. The ultimate goal is to explore the large family of lead-free, perovskite-structured organic-inorganic hybrid materials and to identify the most promising, environmentally-safe materials with improved performance for photovoltaics applications.

非技术描述。近年来，出现了一类新的材料，称为有机金属卤化物钙钛矿材料，具有改善太阳能电池性能的潜力，同时以低成本制造。考虑到现有钙钛矿材料中使用铅对环境和健康的不利影响，该研究小组的目标是发现和开发新的无铅有机金属卤化物钙钛矿材料，这些材料可溶于水。该项目的预期成果将使可持续的太阳能电池技术能够安全地用于商业部署，以产生低成本的太阳能电力。研究团队参与多种教育和推广活动，以招募，培训和指导研究生，本科生和高中生，特别是来自代表性不足的群体，他们对材料科学和工程感兴趣。此外，项目组还打算公开传播用于设计这些材料并预测其结构和性能的计算机代码。技术说明该项目的目标是使用计算引导的方法来研究具有混合金属离子的新型无铅有机金属卤化物钙钛矿材料。含铅有机金属卤化物钙钛矿材料已经显示出提供上级光电性能以实现高性能光伏作用同时允许在溶液或高真空中容易地加工的巨大前景。在这个项目中，研究小组试图用特定比例的相同或不同价态的离子对取代这些钙钛矿材料中的铅。科学任务包括：（1）通过采用MPInterfaces的高通量框架，计算筛选大量的材料候选物，以识别有希望的候选物用于进一步研究;（2）使用密度泛函理论计算，对所识别的候选物的结构和性质进行计算模拟;（3）以薄膜和块状晶体形式的这些钙钛矿材料的基于溶液的合成;以及（4）这些新钙钛矿材料的电子、光学、光伏和多铁性行为的表征。最终目标是探索无铅、钙钛矿结构的有机-无机杂化材料的大家族，并确定最有前途的、环境安全的材料，这些材料具有改进的光化学应用性能。