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Exploring the Li2CuAlX6 (X = Cl, Br, I) lead-free double perovskites for energy harvesting applications

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Abstract

In the current investigation, we theoretically explored the halide-based double perovskites Li2CuAlX6 (X = Cl, Br, I), focusing on their structural, optoelectronic, and thermoelectric attributes. The computation of tolerance factor and enthalpy of formation confirms the thermodynamically stable cubic configuration of all the studied compositions. The study of the band structure reveals the direct bandgap nature with the reduction of bandgap value from visible to infrared region upon replacement of halogens in the compositions. It also enhances the absorption coefficient, dielectric function, refractive index, and reflectivity of Li2CuAlX6 (X = Cl, Br, I) highlighting their feasibility for solar cell industry. Employing semiclassical transport theory based BoltzTrap code, the temperature-dependent various transport parameters including electronic and thermal conductivities, Seebeck coefficient, and power factor are computed which enlightened the path of these materials for thermoelectric devices suitable to work at room temperature.

Graphical abstract

Left sided figure illustrates the atomic configuration within the unit cell of double perovskites Li2CuAlX6 (X = Cl, Br, I). The unit cell adopts a face-centered cubic structure with space group \(Fm\overline{3 }m\). According to the crystallographic perspective, the Li atom is situated at interstitial positions, having (0.25, 0.25, 0.25) fractional coordinates, whereas Cu, Al, and X atoms occupy (0, 0, 0), (0.5, 0.5, 0.5), and (x, 0, 0) positions, respectively. Notably, Li atoms are surrounded by 12 halogen ions, and Cu/Al atoms are surrounded by six halogen ions, giving them coordination numbers of 12 for Cu and 6 for Al. The Li and Cu atoms are represented as green and blue spheres, while Al and X atoms are depicted as grey and red spheres. The figure of merit (ZT) versus temperature is presented in right sided figure.

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Acknowledgments

The authors would like to acknowledge the Researchers Supporting Project Number (RSP2024R43), King Saud University, Riyadh, Saudi Arabia.

Funding

The authors would like to acknowledge the Researchers Supporting Project Number (RSP2024R43), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

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

    Ghulam M. Mustafa & Zahid Farooq

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

    Insaf Shahid & N. A. Noor

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

    Sadaf Saba

  4. The University of Electro-Communications, Tokyo, Japan

    Mehdi Ali

  5. Department of Chemical Engineering, College of Engineering, King Saud University, Riyadh, 11421, Saudi Arabia

    Asif Mahmood

  6. School of Physics and Electronic Engineering, Jiangsu University, Zhenjiang, 212013, Jiangsu, China

    Mehran Amin

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  1. Ghulam M. Mustafa
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Contributions

Ghulam M. Mustafa: conceptualization, methodology, Insaf Shahid: visualization, investigation, and graph plotting, Sadaf Saba: software, data curation, Mehdi Ali: reviewing and editing, Zahid Farooq: proofreading and finalizing, Asif Mahmood: visualization, investigation, and graph plotting, N.A. Noor: supervision, reviewing, and editing, Mehran Amin: revision preparation.

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Mustafa, G.M., Shahid, I., Saba, S. et al. Exploring the Li2CuAlX6 (X = Cl, Br, I) lead-free double perovskites for energy harvesting applications. Journal of Materials Research (2024). https://doi.org/10.1557/s43578-024-01334-4

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