Topochemical Design of Earth-abundant Materials for Renewable Energy

Regents Of The University Of Michigan - Ann Arbor, Ann Arbor MI

Investigators

Abstract

Part 1: Non-Technical Summary Accelerated 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 Summary This 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.