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

非技术描述。近年来，一种被称为有机金属卤化物钙钛矿材料的新材料出现了，它有可能在低成本制造的同时提高太阳能电池的性能。考虑到现有钙钛矿材料中使用可溶于水的铅对环境和健康的不利影响，研究小组旨在发现和开发新的环境友好且稳定的无铅有机金属卤化物钙钛矿材料。该项目的预期结果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，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，项目团队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。技术描述。该项目的目标是利用计算指导的方法研究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具有优异的光电性能，可实现高性能光伏作用，同时易于在溶液或高真空中加工。在这个项目中，研究小组试图用具有相同或不同价态的离子对以特定比例取代这些钙钛矿材料中的铅。科学任务包括：(1)利用MPInterfaces的高通量框架对大量候选材料进行计算筛选，以确定有希望进一步研究的候选材料；(2)利用密度泛函理论计算，对已确定候选材料的结构和性能进行了计算模拟；(3)基于溶液的钙钛矿材料薄膜和块状晶体的合成；(4)这些新型钙钛矿材料的电子、光学、光伏和多铁性能的表征。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、环保的、性能更好的光伏应用材料。

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.