Theoretical study of metal contacts to the monolayer ferroelectric material CuInP2S6 and its device applications

Abstract

Two-dimensional (2D) ferroelectric materials exhibit significant potential for applications in nonvolatile memory and device miniaturization. In the device design stage, it is essential to consider the compatibility between 2D ferroelectric materials and three-dimensional (3D) metal. However, the interface between them introduces complex interactions that could impact the device's performance. In this work, based on the first-principles method, we simulate several 3D metal–2D ferroelectric material contact systems by utilizing different 3D metals in contact with the 2D ferroelectric monolayer CuInP2S6 (CIPS). By calculating the electronic structures of the systems, we find that the Cd(001)–CIPS configuration is the most stable structure, followed by the Ag(111)–CIPS and Au(111)–CIPS systems. Both the Cd(001)–CIPS and Ag(111)–CIPS systems undergo a transition from Schottky to Ohmic contact. Finally, we theoretically design a ferroelectric tunnel junction (FTJ) based on the Cd(001)–CIPS contact system, achieving a tunneling electroresistance ratio of 2.394×105% and a remarkably low resistance–area product of 0.78 Ω·μm2, which makes the proposed FTJ superior to the conventional 3D FTJ. This work provides some insights for the design of nonvolatile storage devices.