Topochemical Design of Earth-abundant Materials for Renewable Energy

第一部分：加速高效多功能可持续材料的发现、开发和应用对于满足全球社会对可再生能源快速增长的需求至关重要。例如，我们目前用来改善日常生活条件的几乎所有小型或大型电子设备，从手机到心脏起搏器，都是使用几十年来偶然发现的材料供电的。它们的开发和部署到有用的设备上需要更长的时间。该项目由材料研究部的固态和材料化学计划支持，认识到这一长期存在的瓶颈，并开发了一种合理的方法来快速发现低成本高效的铜硫族化物基可再生能源材料。主要目标是（i）从理论上预测新的无机地球丰富的材料及其与清洁能源应用相关的功能特性，（ii）计算研究合成预测相的可能有利的反应路径，以及（iii）合成和研究预测相的原子结构和功能特性。具体而言，该项目的重点是发现新的三元和四元铜金属硒化物CuxMyNzSew，其基于低成本的地球丰富的过渡金属和/或重主族金属M和N，用于太阳能或热电能转换技术的潜在应用。此外，该项目还为研究生，本科生和高中生，包括来自代表性不足群体的学生，提供了一个新的培训水平，包括理论/计算，合成和表征的预测功能材料科学。该项目的产品将通过在科学期刊和在线数据库上发表的文章提供给更广泛的社区。第二部分：技术摘要该项目由材料研究部固态与材料化学项目支持，利用铜金属硒化物（CMSe）、CuxMyNzSew、组成空间中的相同调和相类比概念来设计新的晶体结构，包括关键结构特征，例如四面体金属配位以及多面体之间的边共享和/或角共享，通常存在于已知的高效能源材料中。为了加速高效可持续可再生能源材料的发现，该项目将结构设计方法与（i）通过选择地球上丰富的元素进行可持续化学，（ii）预测相稳定性和有利的反应路径，（iii）预测功能特性（光学、电子和热），和（iv）通过合成和表征验证预测的晶体结构和功能性质。该项目还研究了，对于一个给定的晶体结构类型，（i）化学成分和（ii）通过比较模拟和测量的光学和电子性能的合成新相观察到的功能特性的内在缺陷的作用。除了加速发现基于地球丰富元素的高效、低成本的光伏、热电和光电子材料外，理论和实验之间的反馈将使预测工具的开发成为可能，用于预测新相的结构和功能特性。该奖项反映了NSF的法定使命，并被认为值得通过利用基金会的智力价值和更广泛的影响审查标准。

Part 1: Non-Technical SummaryAccelerated discovery, development and deployment of highly efficient multifunctional sustainable materials is of tremendous importance to meet the fast-growing global societal demand for renewable energy sources. For instance, nearly all small or large electronic devices, ranging from cell phones to pacemakers, we are currently using to improve our daily living conditions are powered using materials that were discovered serendipitously over several decades. Their development and deployment into useful devices took an even longer time. This project, supported by the Solid State and Materials Chemistry Program in the Division of Materials Research, recognizes this longstanding bottleneck, and develops a rational approach to the rapid discovery of low-cost highly efficient copper chalcogenide-based renewable energy materials. The primary goals are to (i) theoretically predict new inorganic earth-abundant materials and their functional properties related to clean energy applications, (ii) computationally investigate possible favorable reaction paths for the synthesis of the predicted phases, and (iii) synthesize and investigate the atomic structure and functional properties of the predicted phases. Specifically, this project, focuses on the discovery of new ternary and quaternary copper metal selenides, CuxMyNzSew, that are based on low-cost Earth-abundant transition metals and/or heavy main group metals M and N, for potential applications in solar or thermoelectric energy conversion technologies. Additionally, the project enables a new level of training for graduate, undergraduate and high school students, including students from underrepresented groups, in predictive functional materials science integrating theory/computation, synthesis, and characterization. Products from this project will be made available to the broader community through publications in scientific journals and online databases. Part 2: Technical SummaryThis project, which is supported by the Solid State and Materials Chemistry Program in the Division of Materials Research, leverages the concepts of phase-homology and phase-analogy within the copper metal selenides (CMSe), CuxMyNzSew, composition space for the design of new crystal structures that encompass key structural features such as tetrahedral metal coordination, and edge-sharing and/or corner-sharing between polyhedra, that are typically found in known highly efficient energy materials. To accelerate the discovery of highly efficient sustainable renewable energy materials, the project integrates the structural design approach with (i) sustainable chemistry through selection of Earth-abundant elements, (ii) prediction of phase stability and favorable reaction paths, (iii) prediction of functional properties (optical, electronic, and thermal), and (iv) validation of the predicted crystal structures and functional properties through synthesis and characterization. The project also investigates, for a given crystal structure type, the role of (i) chemical composition and (ii) intrinsic defects on the observed functional properties of the synthesized new phases through comparison to simulated and measured optical and electronic properties. In addition to accelerating the discovery of efficient and low-cost photovoltaic, thermoelectric, and optoelectronic materials based on Earth-abundant elements, the feedback between theory and experiment will enable the development of predictive tools for the prediction of structural and functional properties of new phases.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.