Scholarlink

In this study, we employed first-principles calculations based on density functional theory (DFT) to investigate the mechanical robustness, electronic structure, and optical response of the CaS monolayer. The structure exhibits excellent dynamic and thermal stability, confirmed by phonon dispersion and ab initio molecular dynamics simulations. The CaS monolayer shows high tensile strength and mechanical resilience under biaxial strain, with a failure stress reaching 12.4 GPa. Electronic band structure calculations using the HSE functional reveal a wide indirect band gap (4.18 eV at equilibrium), which decreases to 3.46 eV under 10% biaxial strain while retaining structural integrity. Furthermore, the material shows strong ultraviolet absorption and enhanced optical conductivity under mechanical strain. This work provides the first theoretical prediction of a stable two-dimensional CaS monolayer and clarifies its strain-tunable electronic and optical properties, highlighting its potential for flexible ultraviolet photodetectors and nano-optoelectronic devices.

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

DFT Investigations of CaS Monolayer as a Promising Material for Optical Applications

  • 会议论文

  • 发表日期：

    2026年

查看全文
  • To Toan Thang,
  • Nguyen Hoang Linh,
  • Dinh The Hung,
  • Do Van Truong

摘要

In this study, we employed first-principles calculations based on density functional theory (DFT) to investigate the mechanical robustness, electronic structure, and optical response of the CaS monolayer. The structure exhibits excellent dynamic and thermal stability, confirmed by phonon dispersion and ab initio molecular dynamics simulations. The CaS monolayer shows high tensile strength and mechanical resilience under biaxial strain, with a failure stress reaching 12.4 GPa. Electronic band structure calculations using the HSE functional reveal a wide indirect band gap (4.18 eV at equilibrium), which decreases to 3.46 eV under 10% biaxial strain while retaining structural integrity. Furthermore, the material shows strong ultraviolet absorption and enhanced optical conductivity under mechanical strain. This work provides the first theoretical prediction of a stable two-dimensional CaS monolayer and clarifies its strain-tunable electronic and optical properties, highlighting its potential for flexible ultraviolet photodetectors and nano-optoelectronic devices.