High-throughput discovery of high-entropy ferroelectric semiconductor alloys

High-entropy semiconductors offer a promising route to engineer unprecedented combinations of optoelectronic, piezoelectric, and ferroelectric properties via configurational disorder. We present a high-throughput, first-principles framework for designing and evaluating ferroelectric high-entropy III-nitrides, targeting both rocksalt and wurtzite structures. By systematically screening quinary systems such as (AlGaInScY)N, we assess phase stability using convex hull enthalpy and entropy criteria, identify structural motifs that preserve polarization symmetry, explore the impact of In content and c/a ratio on switching barriers, and demonstrate examples of promising high-entropy systems. We further apply nudged-elastic band calculations to resolve the complex switching pathways between polar and nonpolar phases, and enable accurate estimations of their coercive fields and spontaneous polarization to guide experiments. This study reveals composition-property trends, including enhanced entropy stabilization from Sc and Y, and band gap tunability via In content, and establishes design principles for next-generation multifunctional semiconductors.