Grosso Bastien F, Davies Daniel W, Zhu Bonan, Walsh Aron, Scanlon David O
Department of Chemistry, University College London London UK
Department of Materials, Imperial College London London UK
Chem Sci. 2023 Aug 15;14(34):9175-9185. doi: 10.1039/d3sc02171h. eCollection 2023 Aug 30.
Building on the extensive exploration of metal oxide and metal halide perovskites, metal nitride perovskites represent a largely unexplored class of materials. We report a multi-tier computational screening of this chemical space. From a pool of 3660 ABN compositions covering I-VIII, II-VII, III-VI and IV-V oxidation state combinations, 279 are predicted to be chemically feasible. The ground-state structures of the 25 most promising candidate compositions were explored through enumeration over octahedral tilt systems and global optimisation. We predict 12 dynamically and thermodynamically stable nitride perovskite materials, including YMoN, YWN, ZrTaN, and LaMoN. These feature significant electric polarisation and low predicted switching electric field, showing similarities with metal oxide perovskites and making them attractive for ferroelectric memory devices.
基于对金属氧化物和金属卤化物钙钛矿的广泛探索，金属氮化物钙钛矿是一类很大程度上未被探索的材料。我们报告了对这个化学空间的多层计算筛选。在涵盖I-VIII、II-VII、III-VI和IV-V氧化态组合的3660种ABN组成中，预计有279种在化学上是可行的。通过对八面体倾斜系统的枚举和全局优化，探索了25种最有前景的候选组成的基态结构。我们预测了12种动态和热力学稳定的氮化物钙钛矿材料，包括YMoN、YWN、ZrTaN和LaMoN。这些材料具有显著的电极化和低预测开关电场，与金属氧化物钙钛矿有相似之处，使其对铁电存储器件具有吸引力。
