Inverse design in search of materials with target functionalities

Abstract

Solid-state chemists have been consistently successful in envisioning and making new compounds, often enlisting the tools of theoretical solid-state physics to explain some of the observed properties of the new materials. Here, a new style of collaboration between theory and experiment is discussed, whereby the desired functionality of the new material is declared first and theoretical calculations are then used to predict which stable and synthesizable compounds exhibit the required functionality. Subsequent iterative feedback cycles of prediction–synthesis–characterization result in improved predictions and promise not only to accelerate the discovery of new materials but also to enable the targeted design of materials with desired functionalities via such inverse design. The conventional theoretical approach to the study of materials typically involves explaining the properties of known materials. This approach is compared with the inverse design of materials, in which the desired properties are set as inputs and the material that exhibits them as the output.