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August 23, 2026Scientific ReportsOpen Access

A robust first-principles study of structural, mechanical, electronic, and optical properties of Be0.75Cd0.25X and Be0.5Cd0.25Zn0.25X (X = S/Se/Te) chalcogenides

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Authors

DRDipankar RoyLa MaddalenaSRSubhasis RoyUniversity of Calcutta

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Overview

First-principles calculations demonstrate enhanced optical absorption and direct band-gap transitions in beryllium-cadmium-zinc chalcogenides, indicating suitability for advanced optoelectronic...

Key Points

  • To evaluate the structural, mechanical, electronic, and optical properties of novel ternary Be0.75Cd0.25X and quaternary Be0.5Cd0.25Zn0.25X (X = S, Se, Te) chalcogenides in comparison to pristine BeX compounds.
  • Conducted density functional theory (first-principles) calculations within the CASTEP computational framework.
  • Evaluated structural stability and mechanical elastic constants using the PBE-GGA exchange-correlation functional and Born stability criteria.
  • Analyzed electronic band structures, density of states, and optical properties across infrared, visible, and ultraviolet spectra using the hybrid HSE06 functional.
  • Confirmed mechanical and dynamic stability for all six chalcogenide alloys through Born criteria compliance and the absence of imaginary phonon modes.
  • Demonstrated band-gap narrowing down to 1.89 eV in Be0.5Cd0.25Zn0.25Te, alongside indirect-to-direct band-gap transitions in Be0.5Cd0.25Zn0.25S and Be0.5Cd0.25Zn0.25Se.
  • Observed increased static dielectric constants peaking at 5.86 for Be0.5Cd0.25Zn0.25Te, enhanced optical conductivity, and reduced optical loss relative to pristine BeX.

Cite This Study

Roy et al. (2026) studied this question.

synapsesocial.com/papers/6a8aad417677a34114445783https://doi.org/10.1038/s41598-026-61348-2
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