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Ab initio study of structural, electronic, mechanical and optical properties of the tetragonal Cs2AgBiBr6 halide double perovskite

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Abstract

Ab-initio calculations of the structural, electronic, mechanical, optical properties and effective mass of Cs2AgBiBr6 (CABB) halide double perovskite in its tetragonal and cubic phases are presented using the full potential linearized augmented plane wave method. The generalized gradient approximation and the Trans-Blaha modified Becke-Johnson exchange potential were applied to improve the band structure and optical properties for this material. The obtained results provide predictions for the tetragonal perovskite Cs2AgBiBr6 for which no experimental and theoretical data are available except those of the refined structural parameters. Good agreement with experiment for lattice parameters demonstrates the high precision of our approach. The calculated mechanical parameters indicate the stable, ductile and anisotropic nature of both phases. More information about rigidity, bonding strength and compressibility of the CABB tetragonal phase are given. For both phases, the band structure calculations reveal semi conductor character and maximum absorption in the visible spectrum very appreciated for solar cells and optoelectronics.

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Acknowledgements

This work was supported by the Algerian university research project (PRFU) undergrant Number B00L02UN220120180011 and the General Directorate for Scientific Research and technological development (DGRSDT), Algeria. https://www.mesrs.dz/en/dgrsdt.

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Authors and Affiliations

  1. Condensed Matter and Sustainable Development Laboratory (LMCDD), Materials and Sustainable Development Department, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Tahar Bellakhdar

  2. Computational Materials Physics Laboratory (CMPL), Materials and Sustainable Development Department, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Zakia Nabi, Badra Bouabdallah & Hamza Saci

  3. Department of Electronics, Faculty of Technology, Hassiba Benbouali University of Chlef, 02000, Chlef, Algeria

    Boucif Benichou

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  1. Tahar Bellakhdar
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Bellakhdar, T., Nabi, Z., Bouabdallah, B. et al. Ab initio study of structural, electronic, mechanical and optical properties of the tetragonal Cs2AgBiBr6 halide double perovskite. Appl. Phys. A 128, 155 (2022). https://doi.org/10.1007/s00339-022-05276-8

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