We focus on determining the electromechanical properties of monolayer SiS2 material using Density Functional Theory (DFT). Our results reveal that the SiS2 structure exhibits high durability, withstanding mechanical deformation up to 26% along the x-direction and 14% along the y-direction while maintaining balance. Monolayer SiS2 behaves as an indirect semiconductor, possessing a band gap of 1.42 eV. Even under charge doping, it retains its indirect semiconductor properties, with a slight increase (approximately 5.45%) in critical stress. Additionally, we observe a relationship between charge doping and structural parameters: layer thickness correlates directly with charge doping, while lattice constant inversely relates. Notably, within the charge doping range from −0.02 to 0.04 e/atom, the Fermi energy level varies linearly with charge doping. These findings provide valuable insights into the electromechanical properties of the SiS2 monolayer and the impact of charge doping, opening avenues for electronic devices and sensors.

错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

Emerging Properties of SiS2 Monolayer: Insights from First-Principles Calculations

  • Dinh The Hung,
  • Nguyen Hoang Linh,
  • Tran The Quang,
  • Do Van Truong

摘要

We focus on determining the electromechanical properties of monolayer SiS2 material using Density Functional Theory (DFT). Our results reveal that the SiS2 structure exhibits high durability, withstanding mechanical deformation up to 26% along the x-direction and 14% along the y-direction while maintaining balance. Monolayer SiS2 behaves as an indirect semiconductor, possessing a band gap of 1.42 eV. Even under charge doping, it retains its indirect semiconductor properties, with a slight increase (approximately 5.45%) in critical stress. Additionally, we observe a relationship between charge doping and structural parameters: layer thickness correlates directly with charge doping, while lattice constant inversely relates. Notably, within the charge doping range from −0.02 to 0.04 e/atom, the Fermi energy level varies linearly with charge doping. These findings provide valuable insights into the electromechanical properties of the SiS2 monolayer and the impact of charge doping, opening avenues for electronic devices and sensors.