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Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure

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Abstract

We explored the mechanical, elastic, electronic, and optical properties of the thallium-based perovskite of TlGeX3 (X = F, Cl) using first-principles calculations within the framework of density functional theory under various hydrostatic pressures up to 25 GPa. The thermodynamic and mechanical stability of these perovskites was investigated using the formation energy and elastic constants, and the results show that the perovskites are stables and ductiles. Furthermore, the band calculations show that all perovskites are semiconductors with a band gap of 1.66 and 0.81 eV for TlGeF3 and TGeCl3, respectively, at 0 GPa. In addition, we explored the essential optical properties of the cubic perovskites TlGeX3 (X = F, Cl) in detail under different hydrostatic pressure values from 0 to 25 GPa, including optical absorption, reflectivity, refractive index, and imaginary and real parts of dielectric functions. The calculations show that the Bulk modulus B, Shear modulus G, Young’s modulus E and the elastic constants (C11 and C12) increase with the pressure, indicating that applying hydrostatic pressure improves the hardness of perovskites TlGeX3 (X = F, Cl). Our findings imply that these perovskites show high absorption and transition in nature from semiconductor-to-metal in the perovskites TlGeF3 and TlGeCl3, making them as a promising candidates for solar cells, ultraviolet absorbers, and optoelectronic device applications.

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The data that supports the findings of this study is available from the corresponding author upon reasonable request.

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Acknowledgements

The authors acknowledge the support of PPR2-OGI Env (reference PPR2/2016/79) Team- Faculty of Sciences and Techniques-Tangier-Morocco for providing cloud for computational research facility.

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Authors and Affiliations

  1. Materials, Systems and Energy Engineering Laboratory (MaSEEL), ERCMN, (UAE/U01FST), Abdelmalek Essaâdi University, Tetouan, Morocco

    Adil Marjaoui & Mohamed Zanouni

  2. LaMCScI, FSR, Mohammed V University, Rabat, Morocco

    Mohamed Ait Tamerd

Authors
  1. Adil Marjaoui
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  2. Mohamed Ait Tamerd
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  3. Mohamed Zanouni
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Contributions

AM: Conceptualization, Methodology, Data curation, Software, Writing—Original draft preparation MAT: Methodology, Writing—Original draft preparation. MZ: Validation, Writing- Reviewing and Editing, Resources, Supervision.

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Correspondence to Adil Marjaoui.

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Marjaoui, A., Ait Tamerd, M. & Zanouni, M. Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure. J Mater Sci: Mater Electron 34, 2327 (2023). https://doi.org/10.1007/s10854-023-11737-4

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