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<p>Double perovskite’s DPs structural flexibility and tunable optoelectronic applications have attracted considerable attention. To address this performance, in this study, the effects of uniaxial strain (−&#xa0;4 to 4%) on the physical behavior of Cs₂GeTmI₆ DPs were examined with the WIEN2K program. The indirect bandgap of the material increases with tensile strain and decreases under compressive strain. I-3p, Tm-3d, and Ge-5d orbitals strongly influence the conduction and valence bands. Absorption and reflectivity shifts that are strain-dependent are seen in optical characteristics. These results demonstrate how lattice strain engineering can improve Cs₂GeTmI₆ optoelectronic performance. </p> Graphical abstract <p></p>

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Unlocking Cs2GeTmI6 double perovskite through DFT-simulation: how strain shapes its electronic and optical marvels

  • 期刊论文

  • 发表日期：

    2025年7月5日

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  • Shabir Ali,
  • Xinhua Wang,
  • Shams U. Zaman,
  • Naveed Ur Rahman,
  • Samira Elaissi,
  • Muhammad Arif,
  • Zisheng Guo

摘要

Double perovskite’s DPs structural flexibility and tunable optoelectronic applications have attracted considerable attention. To address this performance, in this study, the effects of uniaxial strain (− 4 to 4%) on the physical behavior of Cs₂GeTmI₆ DPs were examined with the WIEN2K program. The indirect bandgap of the material increases with tensile strain and decreases under compressive strain. I-3p, Tm-3d, and Ge-5d orbitals strongly influence the conduction and valence bands. Absorption and reflectivity shifts that are strain-dependent are seen in optical characteristics. These results demonstrate how lattice strain engineering can improve Cs₂GeTmI₆ optoelectronic performance.

Graphical abstract