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Optoelectronic and transport properties of Na2CuInY6 (Y = cl, br, I) lead-free double perovskites for infrared imaging and remote sensing

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Abstract

The suitability of halide-based double perovskites for implementation in infrared detectors and thermoelectric devices arises from their inherent environmental stability, non-toxic nature, and demonstrable performance. In the present investigation, our focus centers on an exploration of the structural stability and mechanical attributes intrinsic in Na2CuInY6 (Y = Cl, Br, I) within its cubic phase utilizing DFT. The structural and thermodynamic stability is investigated by computation of tolerance factor and enthalpy of formation. Our methodology encompasses comprehensive calculations of elastic constants based on Born stability criteria that help to understand the mechanical behavior and ductile nature of these compositions. Notably, our scrutiny of the electronic band structure reveals the presence of a direct semiconducting bandgap ranging between 1.30 and 0.36 eV. This distinctive feature holds a pivotal role in facilitating optoelectronic applications because of its pronounced role in absorption within the infrared spectrum. Remarkably, our investigation into the dielectric constant allows us to pinpoint the region of maximal light absorption within the visible spectrum. Lastly, using the BoltzTraP package, we computed the thermoelectric properties of the material and noticed an almost constant value of ZT in the wide range of temperatures highlighting the large range of workability of these compositions for thermoelectric device applications.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a large group Research Project under grant number RGP2/450/44.

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Authors and Affiliations

  1. Department of Physics, Division of Science and Technology, University of Education, Lahore, 54770, Punjab, Pakistan

    Ghulam M. Mustafa

  2. Department of Physics, The Unversity of Lahore, Lahore, Pakistan

    Muhammad Amin

  3. Department of Physics, RIPHAH International University, Campus Lahore, Pakistan

    Haseeb Ahmad & N. A. Noor

  4. Center of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan

    Sadaf Saba

  5. College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Riyadh, Saudi Arabia

    Yousef Mohammed Alanazi

  6. International Ibrean Nanotechnology Laboratory Nanostructured Materials Group Braga, Braga, Portugal

    Aqrab ul Ahmad

  7. Department of Physics, College of Science, King Khalid University, POB: 9004, Abha, 61413, Kingdom of Saudi Arabia

    A. Ibrahim

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  1. Ghulam M. Mustafa
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  2. Muhammad Amin
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Contributions

Ghulam M. Mustafa: Conceptualization, Methodology, Muhammad Amin: Software, Data curation, Muhammad Haseeb: Visualization, Investigation, and graph plotting, Sadaf Saba: Data analysis during revision preparation, N.A. Noor: Supervision, Reviewing, and Editing, Yousef Mohammed Alanazi: Proofreading and finalizing, Aqrab ul Ahmad: Reviewing and Editing, A. Ibrahim: Addition of new results, reviewing and editing.

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Correspondence to Ghulam M. Mustafa.

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Mustafa, G.M., Amin, M., Ahmad, H. et al. Optoelectronic and transport properties of Na2CuInY6 (Y = cl, br, I) lead-free double perovskites for infrared imaging and remote sensing. Opt Quant Electron 56, 944 (2024). https://doi.org/10.1007/s11082-024-06913-7

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