Scholarlink

<p>The electronic structure and optical performance of biaxial strain-modulated C-doped monolayers PtS<sub>2</sub> are explored via density functional theory (DFT) calculations. The C-doped system shows structural stability. C-doping leads to the narrowed band gap, which decreases with increasing compressive and tensile strains. Additionally, the static dielectric constant of C-doped PtS<sub>2</sub> increases with applied strain, showing a pronounced rise under compressive conditions. In the infrared region, the imaginary part of the dielectric function of the doped system increases with compressive and tensile strains. When subjected to compressive strain, the absorption peaks initially shift to higher energy (blueshift) before moving to lower energy (redshift), while tensile strain initially reduces the peaks before they eventually increase and undergo redshifting. Together, these attributes make C-doped PtS<sub>2</sub> a promising candidate for advanced electronic and optical applications that leverage its strain-tunable properties.</p>

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

Effect of Biaxial Strain on Electronic Structure and Optical Performance of C-doped Monolayer PtS2: A DFT Study

  • 期刊论文

  • 发表日期：

    2025年8月11日

查看全文
  • JingEn Jia,
  • Yi Ma,
  • Ying Ma,
  • YaNing Niu

摘要

The electronic structure and optical performance of biaxial strain-modulated C-doped monolayers PtS2 are explored via density functional theory (DFT) calculations. The C-doped system shows structural stability. C-doping leads to the narrowed band gap, which decreases with increasing compressive and tensile strains. Additionally, the static dielectric constant of C-doped PtS2 increases with applied strain, showing a pronounced rise under compressive conditions. In the infrared region, the imaginary part of the dielectric function of the doped system increases with compressive and tensile strains. When subjected to compressive strain, the absorption peaks initially shift to higher energy (blueshift) before moving to lower energy (redshift), while tensile strain initially reduces the peaks before they eventually increase and undergo redshifting. Together, these attributes make C-doped PtS2 a promising candidate for advanced electronic and optical applications that leverage its strain-tunable properties.