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<p>First-principles are employed to investigate the stability of monolayer PtS<sub>2</sub>, ZrS<sub>2</sub>, and the heterostructure of PtS<sub>2</sub>/ZrS<sub>2</sub>, along with their related optoelectronic properties. The binding energies of six stacking configurations of the heterostructures were calculated, and the stacking structure with the lowest binding energy is selected to further verify the stability of the molecular dynamics. The heterostructure under shear strain has effectively regulated the band gap, dielectric function, and light absorption while consistently maintaining a type II band alignment. After applying shear strain, the static dielectric constants of the monolayer PtS<sub>2</sub>, ZrS<sub>2</sub>, and PtS<sub>2</sub>/ZrS<sub>2</sub> heterostructure increased by 27%, 23%, and 20%, respectively. Compared to the two monolayer structures, the shear-modified heterostructure exhibits a smaller band gap and a higher absorption coefficient, thereby broadening the application of the PtS<sub>2</sub>/ZrS<sub>2</sub> heterostructure in electronic and optical engineering.</p>

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Exploring the optoelectronic properties of monolayer PtS2, ZrS2, and PtS2/ZrS2 van der Waals heterostructures under shear strain

  • 期刊论文

  • 发表日期：

    2025年4月15日

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  • Hang Yang,
  • Lu Yang,
  • Jinlin Bao,
  • Huaidong Liu,
  • Yanshen Zhao

摘要

First-principles are employed to investigate the stability of monolayer PtS2, ZrS2, and the heterostructure of PtS2/ZrS2, along with their related optoelectronic properties. The binding energies of six stacking configurations of the heterostructures were calculated, and the stacking structure with the lowest binding energy is selected to further verify the stability of the molecular dynamics. The heterostructure under shear strain has effectively regulated the band gap, dielectric function, and light absorption while consistently maintaining a type II band alignment. After applying shear strain, the static dielectric constants of the monolayer PtS2, ZrS2, and PtS2/ZrS2 heterostructure increased by 27%, 23%, and 20%, respectively. Compared to the two monolayer structures, the shear-modified heterostructure exhibits a smaller band gap and a higher absorption coefficient, thereby broadening the application of the PtS2/ZrS2 heterostructure in electronic and optical engineering.