High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors

A long-standing goal in spintronics is electric control of spin. Herein, we perform an inverse design to search for 2D ferroelectric Rashba semiconductors, whose spin texture can be precisely and readily reversed by switching ferroelectric polarization via the electric field. The inverse design involves defining and utilizing the design principles of the Rashba effect and ferroelectricity. After screening materials from a database based on the enabling design principles, we identify three potential types of structure that simultaneously possess the Rashba effect and ferroelectricity, including A₂P₂X₆ type (space group P31m), ABP₂X₆ type (space group P3), and AB type (space group P3m1). By performing high-throughput density functional theory calculations of three types of structure and material screening by the optimizing design principles, we find that 14 AB monolayers are promising 2D ferroelectric Rashba semiconductors due to their pure Rashba effect in the conduction band minimum, thinnest 2D Rashba structure, and surmountable energy barriers for ferroelectric polarization. The electrically reversible spin texture makes ferroelectric Rashba semiconductors promising candidates for next-generation spintronics in the future.