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Study of optoelectronic, thermoelectric, mechanical properties of double perovskites Cs2AgAsX6 (X = cl, br, I) for solar cells and energy harvesting

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Abstract

The double perovskites (DPs) are potential materials to harvest energy from sun and waste heat. Here we theoretically calculated the electronic and optical, and transport characteristics of Cs2AgAsX6 (X = Cl, Br, I) using WEIN2k code. The unit cell of these DPs is taken as cubic (FCC) and their lattice constant increase from 10.35–11.89Å with increasing ionic radius of halogen. The enthalpy of formation (-1.55 to -0.85 eV) are computed to show the thermodynamic existence and factor of tolerance for structural stability. The band structures analysis shows the shifting of band gap (1.71 to 0.90 eV) from visible to infrared region by the replacement of Cl with Br and I. The absorption bands have the peaks at 3.0 eV, 2.5 eV, and 2.0 eV for Cl, Br, and I, respectively which increase their significance for solar cells. The chemical potential and temperature dependent thermodynamic parameters are computed using BoltzTraP code. The large value of electrical conductivity in contrast with thermal conductivity along with high Seebeck coefficient and figure of merit assured the suitability of these compositions for futuristic energy harvesting devices. The mechanical parameters show that the Cl based DP is ductile while Br and I based are brittle. The large Debye and melting temperatures, hardness and ultralow lattice thermal conductivities also increase their importance.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work support through research groups program under grant number (GRP/328/43). This research was funded by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R1), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Funding

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work support through research groups program under grant number (GRP/328/43). This research was funded by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R1), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

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

    Ghulam M. Mustafa

  2. Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan

    Sadaf Saba

  3. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam, 31441, Saudi Arabia

    Q. Mahmood

  4. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam, 31441, Saudi Arabia

    Q. Mahmood

  5. Department of Physics, College of Science, Taibah University, Medina, Saudi Arabia

    Nessrin A Kattan

  6. College of Sciences and Arts in Mahayel Asir, Department of Physics, King Khalid University, Abha, Saudi Arabia

    N. Sfina

  7. Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Département de Physique, Faculté des Sciences de Monastir, Avenue de l’Environnement, Université de Monastir, Monastir, 5019, Tunisia

    N. Sfina

  8. Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    Thamraa Alshahrani

  9. Physics Department, College of Arts and Science, Prince Sattam Bin Abdulaziz University, Wadi Addawasir, 11991, Kingdom of Saudi Arabia

    Abeer Mera

  10. Physics Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt

    Abeer Mera

  11. Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia

    Gaber A. M. Mersal & Mohammad A Amin

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  1. Ghulam M. Mustafa
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Contributions

The Sadaf Saba write the main text and analyze the results, Ghulam M Mustafa, and Nessrin A Kattan compile the resutls and contributed revsion process, Q. Mahmood proofread the manuscirpt and submission prcess, Thamraa Alshahrani, and Abeer Mera contrbuted in writing the paper, The N. Sfina, Gaber A. M. Mersal, and Mohammad A Amin calculate the data and helped in the analysis.

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Mustafa, G.M., Saba, S., Mahmood, Q. et al. Study of optoelectronic, thermoelectric, mechanical properties of double perovskites Cs2AgAsX6 (X = cl, br, I) for solar cells and energy harvesting. Opt Quant Electron 55, 527 (2023). https://doi.org/10.1007/s11082-023-04666-3

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