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    Pressure-responsive electronic states in α−In2Se3 moiré superlattices: First-principles calculations

    Huanjun Li1,*, Yani Ding1,*, Xingju Zhao1,2,†, and Shunfang Li1,2,‡

    • *These authors contributed equally to this work.
    • †Contact author: zhaoxingju@zzu.edu.cn
    • ‡Contact author: sflizzu@zzu.edu.cn

    Phys. Rev. B 113, 205415 – Published 11 May, 2026

    DOI: https://doi.org/10.1103/tf92-m3g7

    Abstract

    Two-dimensional van der Waals (vdW) ferroelectric α−In2Se3, renowned for its structural adaptability and electrically switchable polarization, presents a transformative platform for advanced nanoelectronics. Here, employing first-principles calculations based on density functional theory, we systematically explore the pressure-modulated electronic states of twisted α−In2Se3 moiré superlattices, including conventional stacking configurations constructed from ferroelectric α−In2Se3 quintuple layers. In contrast to the conventional stackings, key findings are revealed in twisted α−In2Se3 moiré superlattices: First, interlayer twist engineering induces localized interfacial charge states and generates flat electronic bands near the Fermi level, suggesting potential emergence of correlated quantum phases. Second, externally applied out-of-plane pressure drives a spatial redistribution of interfacial charges toward intralayer regions, accompanied by progressive band gap closure and a reversible semiconductor-to-metal transition, demonstrating robust mechano-electronic coupling. Third, strategic introduction of surface selenium vacancies amplifies the system's responsiveness to mechanical stimuli, accelerating band gap closure under pressure through localized strain and defect-mediated charge reorganization. These results establish a unified framework linking twist engineering, ferroelectrics, and defect control in vdW heterostructures and offer unprecedented avenues for designing adaptive nanoelectronics, including mechanically reconfigurable devices and strain-engineered quantum platforms.

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