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<p>Based on first-principles calculations, we investigate the effects of nonmetal dopants (C, N, O, and F) and external strain on the electronic and optical properties of monolayer PtS<sub>2</sub>. The calculated formation energies indicate that C substitution is the most energetically favorable among the considered dopants. All four doped configurations remain indirect-gap semiconductors with bandgaps ranging from 0.300&#xa0;eV to 1.639&#xa0;eV. Under both biaxial and shear strain, the bandgap decreases monotonically, accompanied by notable modification of the band dispersion, implying strain-sensitive electronic-structure tunability. The bandgap response is anisotropic with respect to the strain type: tensile biaxial strain produces the weakest modulation, whereas compressive biaxial strain induces the most pronounced reduction. Notably, when the shear strain along the <i>x–y</i> direction reaches 8%, the static dielectric constant increases by 36.9% and the maximum reflectance increases by 20% compared with the pristine monolayer. Moreover, under 8% biaxial compressive strain, the absorption peak increases by 12.53% relative to the pristine structure, suggesting enhanced optical response.</p>

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Regulation of the Optoelectronic Properties of Monolayer PtS2 by Nonmetal Doping and Strain: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2026年3月11日

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  • Hangqing Wu,
  • Lu Yang,
  • Liqun Wu

摘要

Based on first-principles calculations, we investigate the effects of nonmetal dopants (C, N, O, and F) and external strain on the electronic and optical properties of monolayer PtS2. The calculated formation energies indicate that C substitution is the most energetically favorable among the considered dopants. All four doped configurations remain indirect-gap semiconductors with bandgaps ranging from 0.300 eV to 1.639 eV. Under both biaxial and shear strain, the bandgap decreases monotonically, accompanied by notable modification of the band dispersion, implying strain-sensitive electronic-structure tunability. The bandgap response is anisotropic with respect to the strain type: tensile biaxial strain produces the weakest modulation, whereas compressive biaxial strain induces the most pronounced reduction. Notably, when the shear strain along the x–y direction reaches 8%, the static dielectric constant increases by 36.9% and the maximum reflectance increases by 20% compared with the pristine monolayer. Moreover, under 8% biaxial compressive strain, the absorption peak increases by 12.53% relative to the pristine structure, suggesting enhanced optical response.