High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors

Abstract

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 A 2 P 2 X 6 type (space group P31m), ABP 2 X 6 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.

Spin–orbit splitting and piezoelectric properties of Janus Ge2XY (X ≠ Y = P, As, Sb and Bi)

“…The value of the Rashba coefficient of those compounds is in the range of 1.28-1.87 eV Å, which is much larger than the Janus transition metal dichalcogenide and other 2D materials. [69][70][71]…”

A Novel Ferroelectric Rashba Semiconductor

“…[12,13] This remarkable property is singular to this class of multifunctional materials and is sought-after for spintronic applications such as spin field effect transistors, non-volatile and bipolar mem ories as well as programmable transistors for nematics and logic operations. [8,[13][14][15][16] The development of FERSC demands materials exhibiting ferroelectricity, semiconductor properties and a sizeable Rashba effect at the same time. Recent theoretical studies have suggested a number of potential FERSC candidates like complex oxides, [17][18][19] perovskites [20][21][22] or 2D materials, [15,23,24] but so far, FERSC have been demonstrated experimentally only for the IV-VI class of semiconductors (see Figure 1b).…”

Valley-polarized and bipolar quantum Hall phases in the strain-controlled PbSnSe multivalley system

“…This means that in a FERSC the spin polarization can be externally controlled and reversed by an applied electric field via a non-volatile and switchable poling process [12,13] . This remarkable property is singular to this class of multifunctional materials and is sought-after for spintronic applications such as spin field effect transistors, non-volatile and bipolar memories as well as programmable transistors for nematics and logic operations [9,[13][14][15][16] .…”

“…The development of FERSC demands materials exhibiting ferroelectricity, semiconductor properties and a sizeable Rashba at the same time. Recent theoretical studies have suggested a number of potential FERSC candidates like complex oxides [17][18][19] , perovskites [20][21][22] or 2D materials [15,23,24] , but so far, FERSC have been demonstrated experimentally only for the IV-VI class of semiconductors (see Fig. 1(b)).…”