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We have investigated the effect of (Mn, Ce) dopants on the optical parameters of 2D CaS monolayers using first-principle calculations. The optical parameters are found to be consistent with the experimental results using the hybrid functional computation, which is attributed to the accurate estimation of the band gap values of the CaS 2D monolayer structure. These results suggest that the hybrid functional computation has an edge over other approximations, such as GGA with PBE function in the case of the estimation of optical parameters and band gap values of the monolayer structures.

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Investigation of Optical Parameters of CaS Monolayer Structures by Hybrid Functional Based First-Principles Calculations

  • 会议论文

  • 发表日期：

    2026年

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  • Ayushi Chauhan,
  • Rajesh Sharma,
  • Rajendra Adhikari,
  • Reena Sharma,
  • Shashank Bhatnagar

摘要

We have investigated the effect of (Mn, Ce) dopants on the optical parameters of 2D CaS monolayers using first-principle calculations. The optical parameters are found to be consistent with the experimental results using the hybrid functional computation, which is attributed to the accurate estimation of the band gap values of the CaS 2D monolayer structure. These results suggest that the hybrid functional computation has an edge over other approximations, such as GGA with PBE function in the case of the estimation of optical parameters and band gap values of the monolayer structures.