Research Thrusts and Subtasks

The Center for Inverse Design creates an unprecedented coupling of theory and experiment to realize the thesis that inverse design can revolutionize the way materials science will be done in the future. Inverse design entails the theory-driven search of materials with given functionality, and discovery of hitherto unreported materials with relevant functionality.

We have three thrusts, with six subtasks, that map directly into the overall Center objectives. (Principal Investigators are shown in parenthesis for each subtask.)

• Foundational Thrust—Enabling Inverse Design, which develops the components of inverse design as design principles and tools, has three goals (sub-tasks).
  • Development of Design Principles—Goal 1 ( Zunger, Keszler)
  • Development of Theory Tools—Goal 2 ( Lany, Freeman)
  • Development of Experimental Tools—Goal 3 ( Ginley, Poeppelmeier, Toney)
• Design and Discovery Thrust—Executing Inverse Design is manifested as three design modalities (sub-tasks), with each one appropriate to a different type of search problem. This thrust identifies new functionality in new but known materials (Modalities 1 and 2) and the discovery of previously unrealized materials with target functionalities (Modality 3).
  • Design Modality 1: Inverse Band Structure ( Zunger)
  • Design Modality 2: Design of Materials with Targeted Functionality ( Lany, Ginley)
  • Design Modality 3: Discovery of Missing Materials ( Zunger, Ginley)
• Outreach Thrust—Promoting Inverse Design is increasingly important as scientists communicate the role of science; but in the case of the Center, this need is especially compelling. Overall, Inverse Design is an approach that can be broadly applied at many length scales and across many functionalities. As such, it is a key Center goal to communicate the methodology and, where appropriate, even the tools to enable the broader application of inverse design.

Common to all three design modalities is the need to search among a large number of possible structures or configurations, guided by theoretical understanding, focused on obtaining a target property / functionality. The methodology can be applied to a wide variety of functionalities, but initially is focused on solar energy conversion and (inorganic) semiconductors. Specific functionalities are transparent contacts and improved photovoltaic absorbers. We anticipate that the general Inverse Design methodology can be applied to finding materials and configurations with other functionalities as well—including water splitting, piezoelectrics, topological insulators, and thermoelectrics.