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Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

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Abstract

The substantial exploration of novel lead-free, non-toxic double perovskite halide (DPH) materials with suitable band gaps and high stability is desirable for modern perspective applications. In this work, we report density functional theory (DFT) calculations to screen the structural, dynamical, and mechanical stability, tuning the band gap, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) DPH materials using WIEN2K quantum mechanical simulation code. The computation of tolerance factor, octahedral factor, and phonon band structures shows that the interested materials possess dynamic and structural stability in cubic symmetry. The computed cubic elastic constants Cij, bulk modulus B, Young’s modulus Y, shear modulus G, Cauchy pressure CP, Pugh ratio \(\frac{B}{G}\), anisotropy factor A, and Poisson ratio ʋ confirm that both ternary Cs2RbTlBr6 and Cs2RbBiBr6 DPH materials are anisotropic, ductile, tough, and mechanically stable. Electronic properties depict that the tuning of the direct band gap (2.26 eV) from Γ–Γ in the Cs2RbTlBr6 to the direct band gap of 4.09 eV from L–L occurs in Cs2RbBiBr6 when the transition element Thallium (Tl) is replaced by the non-metallic Bismuth (Bi) element. The electronic properties show that Cs2RbTlBr6 is a semiconductor and Cs2RbBiBr6 is an insulator. Our investigations of optical properties show that inorganic Cs2RbABr6 (A = Tl and Bi) DPH possess better absorption coefficient, optical conductivity, and refractive index in the visible light spectrum, and thus Cs2RbTlBr6 and Cs2RbBiBr6 are proposed to be efficient materials for photosensitive and renewable energy applications.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under Grant No. RGP.2/448/44.

Funding

Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia through the Large Groups Project under Grant No. RGP.2/448/44.

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Authors and Affiliations

  1. State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, Beijing, 100871, People’s Republic of China

    Mudasser Husain & Jing Lu

  2. Department of Physics, University of Lakki Marwat, Lakki Marwat, 28420, KPK, Pakistan

    Nasir Rahman & Q. Humayun

  3. Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel Abbès, Algeria

    Ahmed Azzouz-Rached

  4. Mechanical Engineering Department, College of Engineering, King Khalid University, 61421, Abha, Asir, Kingdom of Saudi Arabia

    Vineet Tirth

  5. Centre for Engineering and Technology Innovations, King Khalid University, 61421, Abha, Asir, Kingdom of Saudi Arabia

    Vineet Tirth

  6. Department of Physics, Riphah International University, Lahore Campus, Lahore, Pakistan

    Hamid Ullah & Farooq Ali

  7. Department of Physics, Faculty of Science and Humanities, Shaqra University, P. O. Box 1040, 11911, Ad-Dawadimi, Kingdom of Saudi Arabia

    Muawya Elhadi

  8. Department of Physics, University of Peshawar, Peshawar, KPK, Pakistan

    Muhammad Uzair & Akhlaq Hussain

  9. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Kingdom of Saudi Arabia

    Afraa Alotaibi

  10. Department of Physics, Kohat University of Science and Technology, Kohat, Pakistan

    Rashid Ahmad

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  1. Mudasser Husain
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Contributions

MH, NR, AA-R, VT, HU, and ME—wrote the manuscript. FA, MU, AA, QH, and JL—prepared figures. RA and AH—helped us in revision. All the authors reviewed the manuscript.

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Husain, M., Rahman, N., Azzouz-Rached, A. et al. Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations. Opt Quant Electron 56, 866 (2024). https://doi.org/10.1007/s11082-024-06704-0

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