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Interfacial Sliding Ferroelectricity and Strain-Tunable Polarization in HfX2/MgCl2 (X = S, Se) van der Waals Heterostructures

delete2025-11-24
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PRE
AI
W
Wen Yao
W
Wanli Jia *
J
Jiayao Wang
X
Xinwei Zhan
L
Lin Zhang
X
Xinmei Wang *
DOI：10.1016/j.surfin.2025.108165delete
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Abstract

Abstract

En 中文
Interfacial sliding ferroelectricity offers an efficient polarization reversal mechanism in two-dimensional (2D) materials, overcoming the size and energy constraints of conventional ferroelectrics. Using first-principles calculations, we systematically explored the structural stability, electronic properties, interfacial polarization behavior, and strain modulation in HfX2/MgCl2 (X = S, Se) van der Waals heterostructures. The AB stacking serves as the ground state and enables reversible polarization switching of ±0.55 and ±1.20 pC/m with low energy barriers of 12–15 meV. Compared with reported bilayer systems such as 1T-TiX2, NiI2, and HgX2, HfX2/MgCl2 exhibits both stronger polarization and lower switching barriers. The microscopic origin of sliding ferroelectricity is attributed to interfacial dipole reconstruction–driven charge redistribution. Moreover, biaxial strain effectively tunes the polarization strength and barrier height, maintaining high reversibility and dynamic stability. These results demonstrate that HfX2/MgCl2 heterostructures constitute a robust, low-energy sliding ferroelectric platform and provide interfacial-level insights into polarization control for flexible and low-power electronic devices.

Journal

Surfaces and Interfaces cover
Surfaces and Interfaces
IF:
6.3
Papers:
8.8K
Citations:
2.4W

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