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Opto-electronic and thermoelectric properties of double perovskites Li2CuGaX6 (X = Cl, Br, I) for energy conversion applications: DFT calculations

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Abstract

Stable and ecologically friendly double perovskites (DPs) emerge as an optimal selection aimed at a wide spectrum of applications encompassing optoelectronics and thermoelectric implementations. The present research uses density functional theory (DFT) probes into the intricate physical properties of DPs Li2CuGaX6 (X = Cl, Br, I), thereby shedding light on its potential advantages for thermal and optoelectronics applications. The tolerance factor and Born stability criteria are carefully computed to ascertain the cubic phase structural stability. The computed values of the direct bandgaps for Li2CuGaCl6 and Li2CuGaBr6 guarantee optimal absorption across the visible and IR spectra. Among all DPs, Li2CuGaCl6 is best for photovoltaic devices. The electrical and thermal conductivities and the Seebeck coefficient, which are fundamental metrics for characterizing transport characteristics, have been scrutinized. Li2CuGaBr6 and Li2CuGaCl6 compounds exhibit noteworthy ZT indices of 0.70 and 0.68, respectively, underscoring their utmost significance in thermoelectric devices.Please confirm the inserted country name is correct for affiliation 5.Yes, Correct Please confirm if the author name is presented accurately and in the correct sequence (given name, middle name/initial, family name). Author 1 Given name [M.] Given name [Musa] Last name [Saad H.-E.]. Also, kindly confirm the details in the metadata are correct. Yes, correct

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The corresponding author will provide the data generated during the study upon a reasonable request.

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The corresponding author will provide the data generated during the study upon a reasonable request.

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Acknowledgments

The authors express their gratitude to Princess Nourah Bint Abdulrahman University Researchers Supporting Project (Grant No. PNURSP2024R70), Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia

    Huda A. Alburaih

  2. CHEP, University of Punjab, Lahore, 54000, Pakistan

    Wasif Tanveer

  3. Department of Physics, Riphah International University, Lahore, Pakistan

    N. A. Noor & Farhan Ali

  4. Department of Physics, University of Lahore, Lahore, Pakistan

    Humza Riaz

  5. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    A. Laref

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

    M. Musa Saad H.-E.

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  1. Huda A. Alburaih
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Contributions

The entire team of authors worked on the article. HAA gave an idea about the manuscript and supervised the whole work. NAN and AL performed the DFT calculations and wrote the whole manuscript in collaboration. WT and FA prepared figures and tables for the manuscript.

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Correspondence to N. A. Noor.

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Alburaih, H.A., Tanveer, W., Noor, N.A. et al. Opto-electronic and thermoelectric properties of double perovskites Li2CuGaX6 (X = Cl, Br, I) for energy conversion applications: DFT calculations. Journal of Materials Research 39, 1207–1216 (2024). https://doi.org/10.1557/s43578-024-01303-x

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