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<p>In this study, we utilize first-principles calculations to conduct a systematic exploration into how the electrical and optical properties evolve when single-layer SnS<sub>2</sub>, single-layer SnSe<sub>2</sub>, as well as their SnS<sub>2</sub>/SnSe<sub>2</sub> heterojunction structures, are subjected to shear strain. To ensure structural stability, we performed a comprehensive assessment by analyzing the phonon spectrum and calculating the binding energy. Among the various configurations examined, the one displaying the lowest binding energy was chosen for subsequent in-depth investigation. Results demonstrate that as shear deformation increases, the bandgap values of all three systems decrease. Notably, at 8% shear strain, the bandgap of both the SnSe<sub>2</sub> system and SnS<sub>2</sub>/SnSe<sub>2</sub> heterojunction system reduces to 0&#xa0;eV, resulting in their transition from semiconductors to metals. Optically, in the low-energy region, increased shear deformation enhances light reflection and absorption capabilities. The dielectric function exhibits a pronounced trend of “increased polarization enhancement in the low-energy region and weakened response in the mid-to-high-energy regions,” with the interface effect of the SnS<sub>2</sub>/SnSe<sub>2</sub> heterojunction amplifying this modulation.</p>

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First-principles study on the effects of strain on the optoelectronic properties of monolayer SnS2, SnSe2, and SnS2/SnSe2 heterostructures

  • 期刊论文

  • 发表日期：

    2026年1月15日

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  • Tong Yuan,
  • Guili Liu,
  • Guoying Zhang

摘要

In this study, we utilize first-principles calculations to conduct a systematic exploration into how the electrical and optical properties evolve when single-layer SnS2, single-layer SnSe2, as well as their SnS2/SnSe2 heterojunction structures, are subjected to shear strain. To ensure structural stability, we performed a comprehensive assessment by analyzing the phonon spectrum and calculating the binding energy. Among the various configurations examined, the one displaying the lowest binding energy was chosen for subsequent in-depth investigation. Results demonstrate that as shear deformation increases, the bandgap values of all three systems decrease. Notably, at 8% shear strain, the bandgap of both the SnSe2 system and SnS2/SnSe2 heterojunction system reduces to 0 eV, resulting in their transition from semiconductors to metals. Optically, in the low-energy region, increased shear deformation enhances light reflection and absorption capabilities. The dielectric function exhibits a pronounced trend of “increased polarization enhancement in the low-energy region and weakened response in the mid-to-high-energy regions,” with the interface effect of the SnS2/SnSe2 heterojunction amplifying this modulation.