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    Ferroelectric enhancement and high-density array design in arsenene/CuInP2S6 heterostructures via interface engineering

    Shuaiyu Yi, Xi Wu, and Jia Li*

    • Shenzhen Geim Graphene Center and Institute of Materials Research, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China

    • *Contact author: li.jia@sz.tsinghua.edu.cn

    Phys. Rev. B 112, 155405 – Published 8 October, 2025

    DOI: https://doi.org/10.1103/b7qd-2xqx

    Abstract

    Interlayer stacking in two-dimensional van der Waals heterostructures offers a powerful means to tune crystal symmetry and charge distribution. In this work, we designed a low-mismatch heterostructure consisting of arsenene and CuInP2S6 (CIPS), in which interface-induced effects stabilize a high-polarization (HP) phase. First-principles calculations demonstrate that orbital symmetry matching between Cu and As atoms promotes the spontaneous formation of Cu-As bonds, which enhances Cu displacement and interlayer charge redistribution, thereby strengthening the out-of-plane polarization. Building on this mechanism, we proposed a trilayer chiral moiré superlattice of arsenene/CIPS/arsenene as a ferroelectric memory array, featuring two discrete polarization domains with a maximum polarization of 7.00 pC/m and an estimated storage density of 1010bits/mm2. Arsenene coupling, particularly via Cu-As bonds, further increases the ferroelectric switching barrier and Curie temperature. These findings present a pressure-free strategy for stabilizing the HP phase of CIPS at room temperature and provide a promising platform for high-speed, high-density, nonvolatile ferroelectric memory applications.

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