From chemical and structural considerations to new stable nitride perovskites: a high throughput study

Nitride perovskites, with ABN₃ formula, have the potential to start a new paradigm in semiconductor devices. In this talk, we present a high throughput study of (AB)-N₃ compositional space and show how candidate materials can be identified using simple chemical and structural considerations. We further thoroughly explore the potential energy surface of our candidate materials using symmetry elements and ab initio random structure searching (AIRSS) in order to identify a possible ground state structure. The outcome of our workflow is twofold. On the one hand, we provide new insights on the ground state structure of already identified candidate compositions and on the other hand we propose new thermodynamically stable, likely synthesizable, nitride perovskites. We conclude our study by highlighting the interesting functionalities of our most promising candidates.