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Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study

Author

Listed:
  • Umair Mumtaz

    (Bahauddin Zakariya University)

  • Muhammad Awais

    (Bahauddin Zakariya University
    University of Okara)

  • Hina Inam

    (University of Parma)

  • Ahmed Althobaiti

    (Taif University)

  • Alshareef Mohammad

    (Taif University)

Abstract

The structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I) have been systematically delved into within the density functional theory (DFT) framework. Structural stability was confirmed through the ground state energy $${(E}_{o})$$ ( E o ) and Born’s mechanical stability criteria, indicating that all compounds retain a stable cubic phase. Mechanical analysis, including Poisson ( $${\varvec{\upsilon}}$$ υ ) and Pough’s ratios $$(B/G)$$ ( B / G ) suggests the significant ductility, making them suitable for device fabrication. Electronic structure calculations reveal that the bandgap can be tuned via halide substitution, impacting their potential for optoelectronic applications. Optical properties such as absorption, reflectivity, and optical conductivity demonstrate enhanced light-harvesting capabilities, particularly for Cs0.5K0.5SnI3. These findings highlight the potential of potassium-doped tin-based perovskites as promising candidates for photovoltaics, light-emitting diodes, and optical sensors. Graphical abstract

Suggested Citation

  • Umair Mumtaz & Muhammad Awais & Hina Inam & Ahmed Althobaiti & Alshareef Mohammad, 2025. "Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(5), pages 1-13, May.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00950-1
    DOI: 10.1140/epjb/s10051-025-00950-1
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    1. Muhammad Awais & Fayyaz Hussain & Niaz Ahmad Niaz & Abdul Shakoor & Khalid Nadeem Riaz & Umair Mumtaz & Farooq Ahmad & Muhammad Shafiq & Manawwer Alam & Rizwan Wahab, 2024. "DFT exploration of structural, optoelectronic, thermoelectric and mechanical properties of Protactinium-Based Oxide Perovskites APaO3 (A = Li, Na, K) for optoelectronic applications," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 97(12), pages 1-14, December.
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