Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
June 11, 2026ACS OmegaOpen Access

Density Functional Theory Study of the Electronic, Structural, and Optical Properties of ZrS 2 and ZrSeS: Showcasing a Thorough Analysis Using DFT and DFT+U

View Full Paper
Ask AI
Bookmark
Share

Authors

TETeshome Gerbaba Edossa

Discussion

Loading...

Member takes

Overview

Randomized trial investigates electronic and optical properties of layered materials, suggesting new insights for Zr-based TMDs.

Key Points

  • This research aims to analyze the electronic, structural, and optical properties of ZrS2 and ZrSeS using density functional theory.
  • Utilized various density functional approximations including LDA, GGA, PBE+U, and PBE0.
  • Conducted convergence tests to ensure computational accuracy within the Quantum ESPRESSO framework.
  • Applied scissor-operator correction for accurate optical spectra alignment.
  • LDA and GGA underestimated band gap values, whereas PBE+U and PBE0 yielded results consistent with experimental data.
  • Key energy levels and transitions identified indicate notable anisotropic behavior in optical properties.
  • Calculated lattice constants show good agreement with existing experimental data, validating computational methods.

Cite This Study

Teshome Gerbaba Edossa (2026) studied this question.

synapsesocial.com/papers/6a2a4ff180c8f91e7f39cb72https://doi.org/10.1021/acsomega.5c13541
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Comprehensive DFT Study of Structural, Mechanical, Dynamical, Electronic, and Optical Properties of ZnX ( <i>X</i>  = S, Se, Te) Semiconductors2026 · 1 citations
  2. 2Insight into the Physical Properties of the Chalcogenide XZrS3 (X = Ca, Ba) Perovskites: A First-Principles Computation2024 · 64 citations
  3. 3A robust first-principles study of structural, mechanical, electronic, and optical properties of Be0.75Cd0.25X and Be0.5Cd0.25Zn0.25X (X = S/Se/Te) chalcogenides2026
  4. 4Topological semimetals in the ZrB <sub>5</sub> (B = Se, Te) material class: Weyl points and electronic properties2024
  5. 5Effect of non-metallic doping on the electronic structure and optical properties of ZrSe<sub>2</sub>2024 · 1 citations