High throughput computational design of novel nitride perovskites

Perovskites constitute an exceptionally tunable materials family with diverse applications in electronics, optoelectronics, energy, and quantum technologies. Out of the thousands of known perovskites, the majority of compounds are oxides, halides, and chalcogenides. In contrast, only two nitride perovskites are currently known. In this work we employed an ab initio high-throughput workflow to screen for new semiconducting nitride perovskites. We identified two potential new ABN₃ semiconductors with band gaps approaching the Shockley-Queisser optimum values for maximizing photovoltaic energy conversion efficiency. We report a detailed analysis of thermodynamic stability, dynamical stability, and optical properties, and we show that these compounds are highly efficient light absorbers. The present findings reveal a potentially new class of nitride semiconductors with promise for electronics, optoelectronics, and light harvesting.