High-Throughput Screening on Halide Perovskite Derivatives and Rational Design of Cs3LuCl6

Abstract

Exploring the vast and veiled chemical spaces via synthesisisessential in solid-state materials. However, navigating unchartedchemical spaces can be a daunting task, particularly when a materialhas complex structural features. Metal halides represent one suchspace, where the coexistence of perovskites and their derivativeshas restricted the exploration of this fascinating family. Here, wemeticulously collect inorganic halide perovskite derivatives and systematicallyexplore them via a combination of high-throughput density functionaltheory calculations and machine learning. We chart the chemical spacesby listing stable compositions on the periodic table and yield informaticson electrical properties and thermal stability. Guided by these predictions,we showcase the successful synthesis of new Cs3LuCl6, as well as its implementation into white-light-emittingdiodes. Our exploration can inspire the design of inorganic metalhalides, thereby paving the way for envisioning their practical applicationsacross various fields.