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<p>Constructing van der Waals heterostructures (vdWHs) is an effective way to enhance the performance of two-dimensional materials (2DMs), while external strain and electric field modulation are key methods for optimizing their electronic and optical properties. In this paper, we investigate the effects of external strain and electric field on the electronic structure and optical properties of HfS<sub>2</sub>/MgCl<sub>2</sub> heterostructures. Heterostructures exhibit direct bandgap semiconductor with bandgaps of 2.02&#xa0;eV. Configurations display type I band alignment, demonstrating high thermodynamic and dynamic stability. Notably, their electronic structures are robust against the application of an external electric field. Moreover, under 10% biaxial compressive strain, the bandgap dramatically decreases, accompanied by a semiconductor-to-semimetal transition. Under compressive strain modulation, the optical absorption coefficients in the infrared and visible regions are significantly enhanced. This study demonstrates that the HfS<sub>2</sub>/MgCl<sub>2</sub> heterostructure exhibits significant tunability in its bandgap and optical absorption under strain modulation, providing crucial theoretical guidance for the design of future optoelectronic devices.</p>

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Effect of external strain and electric field regulation on electronic and optical properties of HfS2/MgCl2 heterostructures

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Ming Luo,
  • Xuanfeng Lv,
  • Yuhang Wang,
  • Heng Yu,
  • Shaoqian Yin,
  • Xiaoxin Sun,
  • Yi Li,
  • Yanan Tang,
  • Yaqiang Ma,
  • Xianqi Dai

摘要

Constructing van der Waals heterostructures (vdWHs) is an effective way to enhance the performance of two-dimensional materials (2DMs), while external strain and electric field modulation are key methods for optimizing their electronic and optical properties. In this paper, we investigate the effects of external strain and electric field on the electronic structure and optical properties of HfS2/MgCl2 heterostructures. Heterostructures exhibit direct bandgap semiconductor with bandgaps of 2.02 eV. Configurations display type I band alignment, demonstrating high thermodynamic and dynamic stability. Notably, their electronic structures are robust against the application of an external electric field. Moreover, under 10% biaxial compressive strain, the bandgap dramatically decreases, accompanied by a semiconductor-to-semimetal transition. Under compressive strain modulation, the optical absorption coefficients in the infrared and visible regions are significantly enhanced. This study demonstrates that the HfS2/MgCl2 heterostructure exhibits significant tunability in its bandgap and optical absorption under strain modulation, providing crucial theoretical guidance for the design of future optoelectronic devices.