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Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications

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Abstract

In this study, a theoretical investigation employing the Wien2k package within DFT framework was conducted to inspect mechanical, structural, and optoelectronic properties of silver-based cubic chloro-perovskites QAgCl3. Stability of these compounds was confirmed by fitting optimized data to Birch Muranghan equation, enthalpy of formation and tolerance factor. The mBJ potential was utilized to compute band profiles, revealing semiconducting nature mainly from Ag d-states and Cl p-states. Born-Huang criteria confirmed mechanical stability, while other elastic parameters indicated ionic bonding, anisotropy, stiffness, ductility, fracture resistance, and bond-bending resistance. Optical study suggested suitability for practical optoelectronic devices, with a lack of absorbance in the visible region. These outcomes offer a platform for further experimental and theoretical research.

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Funding

The author K M Batoo would like to thank Researchers Supporting Project No. (RSP2023R148), King Saud University, Riyadh, Saudi Arabia for the financial support. Deanship of Scientific Research, King Saud University, RSP2023R148, Khalid Mujasam Batoo.

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Authors and Affiliations

  1. Institute of Physics, Gomal University, Dera Ismail Khan, 29220, KP, Pakistan

    Saeed Ullah, Munawar Abbas & Uzma Gul

  2. Department of Physics, Faculty of Sciences and Technology, University of Central Punjab, Lahore, Pakistan

    Saad Tariq

  3. College of Science, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia

    Khalid Mujasam Batoo

  4. Department of Physics, University of Lakki Marwat, Lakki Marwat, 28420, KP, Pakistan

    Nasir Rahman & Mudasser Husain

  5. Hybrid Materials Center (HMC), Sejong University, Seoul, 05006, Republic of Korea

    Sajjad Hussain

  6. Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, 05006, Republic of Korea

    Sajjad Hussain

  7. Department of Physics, College of Science and Arts in Al-Muthnib, Qassim University, Al-Muthnib, 51931, Saudi Arabia

    Mohamed Musa Saad Hasb Elkhalig

  8. Department of Physics and Astronomy, Texas Tech University, Lubbock, TX, USA

    Muhammad Usman Ghani

  9. Department of Physics, University of Buner, Buner, KP, Pakistan

    Saeed Ullah

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  1. Saeed Ullah
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  2. Munawar Abbas
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  4. Khalid Mujasam Batoo
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Ullah, S., Abbas, M., Tariq, S. et al. Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications. Trans. Electr. Electron. Mater. 25, 327–339 (2024). https://doi.org/10.1007/s42341-024-00514-7

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