Meeting our future global energy needs in an environmentally responsible way is perhaps the greatest challenge facing the world in the twenty first century. The discovery of new functional materials is critical to developing the needed disruptive technologies for energy conversion, delivery, storage, and use. Remarkable advances in theory and high-throughput materials synthesis and characterization are enabling a new approach to new materials discovery where theory can directly guide experimental materials discovery and development.

This talk will present recent results from a number of research groups within the Next Generation for Materials by Design (CNGMD) Energy Frontier Research Center (EFRC), a multi-institution funded by DOE. Our overall goal is to design, discover and synthesize new energy-relevant functional materials, including non-equilibrium structures, with targeted functionalities by integrating theory, high-throughput computation, synthesis, and characterization. Our focus is on semiconductor materials for renewable energy and energy efficiency applications including solar energy conversion, solid-state lighting, solar fuel production and piezoelectrics. A primary goal is to incorporate functional metastable materials into materials by design and establish ranges for materials metastability as a function of the chemistry, energetics, and structure. We are examining three classes of metastable systems: defects, polymorphs, and solid solutions (alloys). We are also trying to develop a systematic theory-driven approach to guide the synthesis of new materials—including metastable systems—by coupling theory and state-of-the-art in-situ characterization to probe materials growth pathways. Highlights from our research will be presented including: Pnictide Search where we are exploring new metal nitrides to discover new functional semiconductor materials; Polymorphs and Synthesizability where we are understanding energy landscapes and identifying synthetic pathways for specific polymorphs focusing on Mn and Ti oxides; Chalcogenide Alloys where we predict and guide the synthesis of new functional semiconductor alloy materials; and Perovskite-Inspired Materials Search which designs new materials based on the electronic features of defect tolerance and long carrier lifetimes observed in hybrid organic-inorganic halide perovskites.