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<p>Two-dimensional SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructures show great potential for optoelectronic devices, while the intrinsic modulation mechanism of their optoelectronic properties under biaxial compressive strain remains unelucidated. In this work, first-principles calculations were used to systematically explore the evolution of electronic and optical properties of SnS<sub>2</sub>/SnSe<sub>2</sub> heterojunctions under 0%–8% biaxial compressive strain, and the structural stability of the lowest-energy stacking configuration was confirmed by binding energy calculation, phonon spectrum analysis and ab initio molecular dynamics simulations. Electrically, the SnS<sub>2</sub>/SnSe<sub>2</sub> heterojunction is an indirect bandgap semiconductor with a bandgap of 0.78&#xa0;eV at 0% strain; its bandgap narrows to 0.59&#xa0;eV and 0.43&#xa0;eV at 2% and 4% strain, respectively, and closes to 0&#xa0;eV at the critical compressive strain of 8%, realizing a semiconductor-to-metal phase transition induced by reduced atomic spacing and enhanced orbital overlap. For optical properties, biaxial compression reduces the low-energy reflectivity, red-shifts the reflectance peak, and elevates the high-energy reflectivity of the heterostructure; the absorption peak in the 5.8–11&#xa0;eV range blue-shifts with increasing strain and reaches a maximum intensity of 18.33 × 10<sup>4</sup>&#xa0;cm<sup>−1</sup> at 8% strain, and the absorption edge red-shifts with bandgap narrowing, leading to an effective enhancement of light absorption capacity. This work clarifies the strain-modulation mechanism of electronic and optical properties of SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructures, and the strain-tunable phase transition and optoelectronic performance of the heterostructure provide a theoretical basis for its practical applications in tunable optoelectronic devices, high-sensitivity strain sensors, and switchable optoelectronic components.</p>

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Study on the modulation mechanism of optoelectronic properties of SnS2/SnSe2 heterostructures under biaxial compression control

  • 期刊论文

  • 发表日期：

    2026年4月12日

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  • Peng Wei,
  • Zhiqiang Huang,
  • Xiaochuan Li

摘要

Two-dimensional SnS2/SnSe2 heterostructures show great potential for optoelectronic devices, while the intrinsic modulation mechanism of their optoelectronic properties under biaxial compressive strain remains unelucidated. In this work, first-principles calculations were used to systematically explore the evolution of electronic and optical properties of SnS2/SnSe2 heterojunctions under 0%–8% biaxial compressive strain, and the structural stability of the lowest-energy stacking configuration was confirmed by binding energy calculation, phonon spectrum analysis and ab initio molecular dynamics simulations. Electrically, the SnS2/SnSe2 heterojunction is an indirect bandgap semiconductor with a bandgap of 0.78 eV at 0% strain; its bandgap narrows to 0.59 eV and 0.43 eV at 2% and 4% strain, respectively, and closes to 0 eV at the critical compressive strain of 8%, realizing a semiconductor-to-metal phase transition induced by reduced atomic spacing and enhanced orbital overlap. For optical properties, biaxial compression reduces the low-energy reflectivity, red-shifts the reflectance peak, and elevates the high-energy reflectivity of the heterostructure; the absorption peak in the 5.8–11 eV range blue-shifts with increasing strain and reaches a maximum intensity of 18.33 × 104 cm−1 at 8% strain, and the absorption edge red-shifts with bandgap narrowing, leading to an effective enhancement of light absorption capacity. This work clarifies the strain-modulation mechanism of electronic and optical properties of SnS2/SnSe2 heterostructures, and the strain-tunable phase transition and optoelectronic performance of the heterostructure provide a theoretical basis for its practical applications in tunable optoelectronic devices, high-sensitivity strain sensors, and switchable optoelectronic components.