Pressure-responsive electronic states in moiré superlattices: First-principles calculations
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 , 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 moiré superlattices, including conventional stacking configurations constructed from ferroelectric quintuple layers. In contrast to the conventional stackings, key findings are revealed in twisted 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.