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，出现了一种称为有机金属卤化物钙钛矿材料的新型材料，具有以低成本制造的，有可能改善太阳能电池的性能。由于在现有的钙钛矿材料中使用铅而对环境和健康的不利影响，该材料可以溶解在水中，研究小组旨在发现和开发新的无铅有机金属卤化物钙钛矿材料，它们是环保且稳定的。该项目的预期结果使可持续的太阳能电池技术可安全，可为商业部署提供低成本的太阳能电力。研究小组参加了多项教育和外展活动，以招募，培训和导师毕业，本科生和高中生，特别是来自代表性不足的团体，他们对材料科学和工程感兴趣。此外，项目团队打算公开传播用于设计这些材料并预测其结构和属性的计算机代码。技术描述。该项目的目的是使用计算引导的方法来研究带有混合金属离子的新的无铅有机金属卤化物钙钛矿材料。含铅的有机金属卤化物钙岩材料已经显示出提供优质光电特性以实现高性能光伏作用的巨大希望，同时允许在溶液或高真空中轻松处理。在这个项目中，研究小组试图用具有相同或不同价值的离子对代替这些钙钛矿材料中的铅。科学任务包括：（1）在计算上筛选大量材料候选者，以通过使用高通量框架的Mpinterfaces来确定有希望的候选人进行进一步研究； （2）使用密度功能理论计算的识别候选者的结构和性质的计算模拟； （3）基于溶液的薄膜和大块晶体形式中这些钙钛矿材料的合成； （4）这些新的钙钛矿材料的电子，光学，光伏和多性行为的表征。最终目标是探索大型无铅，钙钛矿结构的有机无机杂种材料，并确定最有前途的，环保的材料，具有改进的光伏应用性能。