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Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X = Cl, Br, I)

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Abstract

In this study, using the first-principles calculation we presented a new field of materials concerning the transparent conducting halide perovskites CsGeX3 (X = Cl, I, Br) in the phases: ideal cubic, S-cubic, D-cubic, and tetragonal. The study aimed to explore and investigate the most mechanical stable state by calculating the elastic constant \(C_{ij}\). Our findings indicated that the preferential ground state mechanical stability is the non-magnetic state. On analysis of optical properties, we found high optical transmission practically ~ 80%. Electrical conductivity is also high, and the figure of merit is close to ~ 1. Based on the results obtained from theoretical DFT calculation, it is proposed that these materials may be an appropriate candidate for photovoltaic and other optoelectronic device applications. As they have high coefficients, low reflection, and strong optical conductivity at the UV–Vis range which are crucial for designing a transparent conducting material for possible technological applications.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

A. Laref acknowledges the Research Center of Female Scientific and Medical Colleges, Deanship of Scientific Research, King Saud University, Saudi Arabia for financial support.

Funding

No available funding for this work.

Author information

Authors and Affiliations

  1. Nanomaterial and Nanotechnology Unit, E. N. S. Rabat, Energy Research Center, Faculty of Sciences, Mohammed V University, B.P. 1014, Rabat, Morocco

    E. Maskar & M. Belaiche

  2. ENS-Rabat Physics Department, Mohammed V University in Rabat, B.P. 5118, Rabat, Morocco

    A. Fakhim Lamrani

  3. Laboratory of Nanostructures and Advanced Materials Mechanics and Thermofluids, Faculty of Sciences and Technologies, Hassan II University, B.P. 146, 20650, Mohammedia, Morocco

    A. Es-Smairi

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

    A. Laref

  5. Department of Physics, University College of Science, Osmania University, Hyderabad, Telangana, India

    M. Prasad & J. Sivakumar

  6. Department of Physics, Physical Sciences Research Center (PSRC), Pachhunga University College, Mizoram University, Aizawl, 796001, India

    D. P. Rai

  7. Faculty of Chemical Engineering, New Uzbekistan University, Tashkent, Uzbekistan

    D. P. Rai

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  1. E. Maskar
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  2. A. Fakhim Lamrani
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  3. M. Belaiche
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  4. A. Es-Smairi
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  5. A. Laref
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  7. J. Sivakumar
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  8. D. P. Rai
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Contributions

EM and AFL wrote the first draft, validate the results, MB, AE-S, AL, MP and JS contributed in calculations of the results and editing the final draft. DPR helps in validation formalism, methodology and final submission.

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Correspondence to D. P. Rai.

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Maskar, E., Lamrani, A.F., Belaiche, M. et al. Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X = Cl, Br, I). Indian J Phys 98, 1661–1675 (2024). https://doi.org/10.1007/s12648-023-02938-y

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