Employing Chemical Heuristics in Computational Materials Design of Functional Materials

In this presentation I will highlight my group’s attempts to computationally predict novel solid state functional materials for a range of applications. Specifically I will highlight how we use a materials informatics approach to screen through the chemical search spaces using low-cost heuristic tools and will provide the case study of our latest results on novel nitrides.[1]

[1] B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh, and D. O. Scanlon, Accessible Chemical Space for Metal Nitride Perovskites, Chemical Science, 14 9175 (2023)