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<p>This research employs first-principles computational methods to explore how biaxial strain influences and modulates the optical and electronic characteristics of SnS<sub>2</sub> containing sulfur vacancy defects. In terms of the electronic structure, the presence of sulfur vacancies transforms intrinsic SnS<sub>2</sub> from an indirect bandgap semiconductor into a direct bandgap semiconductor. Moreover, the application of biaxial strain exerts an asymmetric regulatory effect: under tensile strain, the bandgap first widens and then narrows, reaching a peak of 0.71&#xa0;eV at 3% strain and closing completely at 15% strain, where the system transitions to a metallic state. Under compressive strain, the bandgap reaches a maximum of 0.94&#xa0;eV at − 9% strain and decreases to 0.08&#xa0;eV at 15% strain, approaching metallic behavior. Electronic density of states analysis shows that the valence band mainly originates from Sn-5p/S-3p hybridization, while the conduction band is contributed by Sn-5s/5p and S-3p orbitals. In terms of optical properties, tensile strain reduces the reflectivity of the sulfur-vacancy-containing system, induces a redshift in the absorption peaks, and weakens their intensity. By contrast, compressive strain enhances high-energy reflectivity and strengthens absorption peaks. For the dielectric function, the defective system exhibits a higher static dielectric constant. Tensile strain increases <i>ε</i><sub>1</sub> at low energies, causes a redshift, and lowers the <i>ε</i><sub>2</sub> peak, whereas compressive strain decreases <i>ε</i><sub>1</sub>, produces a blueshift, and increases the <i>ε</i><sub>2</sub> peak. The energy loss function also confirms that tensile strain suppresses energy dissipation, while compressive strain enhances it. This research unveils the collaborative modulation effect between biaxial strain and sulfur vacancies, providing theoretical support for their application in flexible optoelectronic devices.</p>

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Synergistic regulation mechanism of biaxial strain on the electronic structure and optical properties of S vacancies in SnS2

  • 期刊论文

  • 发表日期：

    2026年5月27日

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  • Tong Yuan,
  • Guili Liu,
  • Guoying Zhang

摘要

This research employs first-principles computational methods to explore how biaxial strain influences and modulates the optical and electronic characteristics of SnS2 containing sulfur vacancy defects. In terms of the electronic structure, the presence of sulfur vacancies transforms intrinsic SnS2 from an indirect bandgap semiconductor into a direct bandgap semiconductor. Moreover, the application of biaxial strain exerts an asymmetric regulatory effect: under tensile strain, the bandgap first widens and then narrows, reaching a peak of 0.71 eV at 3% strain and closing completely at 15% strain, where the system transitions to a metallic state. Under compressive strain, the bandgap reaches a maximum of 0.94 eV at − 9% strain and decreases to 0.08 eV at 15% strain, approaching metallic behavior. Electronic density of states analysis shows that the valence band mainly originates from Sn-5p/S-3p hybridization, while the conduction band is contributed by Sn-5s/5p and S-3p orbitals. In terms of optical properties, tensile strain reduces the reflectivity of the sulfur-vacancy-containing system, induces a redshift in the absorption peaks, and weakens their intensity. By contrast, compressive strain enhances high-energy reflectivity and strengthens absorption peaks. For the dielectric function, the defective system exhibits a higher static dielectric constant. Tensile strain increases ε1 at low energies, causes a redshift, and lowers the ε2 peak, whereas compressive strain decreases ε1, produces a blueshift, and increases the ε2 peak. The energy loss function also confirms that tensile strain suppresses energy dissipation, while compressive strain enhances it. This research unveils the collaborative modulation effect between biaxial strain and sulfur vacancies, providing theoretical support for their application in flexible optoelectronic devices.