In our paper, mechanical properties and modulation of electro-optical properties of the p-PdS2 monolayer are investigated using density functional theory. The lattice constant results indicated that the p-PdS2 monolayer is an anisotropic material. We also performed two tests to confirm the stability of this structure including phonon dispersions and static constants. Additionally, we found that the p-PdS2 monolayer is quite durable, with a maximum fracture strain of ε = 0.16. Under uniaxial strains along the x-axis and y-axis, we discovered the relationship between the calculated energy band structures. It is a linear function and decreases by approximately 68%. Furthermore, we successfully depicted the optical absorption spectra of the p-PdS2 monolayer. The absorption peak tends to move towards light regions with lower energy due to changes in electronic properties. These results demonstrate the potential applications of the p-PdS2 monolayer in electro-optical devices and highlight the positive impact of mechanical strain.

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Modulation on Electro-optical Properties of p-PdS2 Monolayer by Mechanical Strain

  • The Quang Tran,
  • Hoang Linh Nguyen,
  • The Hung Dinh,
  • Thang To Toan,
  • Van Truong Do,
  • Son Nguyen Minh,
  • Kien Nguyen Trung

摘要

In our paper, mechanical properties and modulation of electro-optical properties of the p-PdS2 monolayer are investigated using density functional theory. The lattice constant results indicated that the p-PdS2 monolayer is an anisotropic material. We also performed two tests to confirm the stability of this structure including phonon dispersions and static constants. Additionally, we found that the p-PdS2 monolayer is quite durable, with a maximum fracture strain of ε = 0.16. Under uniaxial strains along the x-axis and y-axis, we discovered the relationship between the calculated energy band structures. It is a linear function and decreases by approximately 68%. Furthermore, we successfully depicted the optical absorption spectra of the p-PdS2 monolayer. The absorption peak tends to move towards light regions with lower energy due to changes in electronic properties. These results demonstrate the potential applications of the p-PdS2 monolayer in electro-optical devices and highlight the positive impact of mechanical strain.