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Investigation of structural, optoelectronic and mechanical properties of halide perovskites (CsInX3; X = Br, Cl) using DFT for absorbing layer of perovskite solar cell

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Abstract

Halide perovskite materials belong to a fascinating novel class, and recently captured incredible attention as a leading aspirant for next-generation photovoltaic technology, because of their flexible chemistry and extraordinary optoelectronic properties, they also deliver a pattern for designing new materials for energy conversion and energy storage applications. In this study, we thoroughly explore the structural, electronic, optical and mechanical properties of the inorganic halide cubic perovskites (CsInX3; X = Br, Cl) for solar cell (SC) application, simulated under density functional theory (DFT) based WIEN2k code with PBE-GGA approximation. The optimized lattice parameters were found to be 11.67 Ǻ for CsInBr3 and 11.16 Ǻ for CsInCl3, respectively. The variation in the structural parameters with changing the halogen atom from Br to Cl was observed. The electronic and optical properties were computed by TB-mBJ method. These halide perovskites reveal an indirect energy bandgap quantified as 1.22 and 2.2 eV, high absorption coefficient and low reflectivity. The elastic constants (C11, C12 and C44) followed the Born stability condition, and confirmed the mechanical stability. According to the Poisson ratio (ν) and Pugh’s ratio (B/G), materials endorsed ductile behaviour as well exhibit anisotropic nature. Moreover, our theoretical findings suggested that the investigated materials have high absorption coefficients, high conductivity and low reflectivity, which makes them promising contender for SC applications.

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Acknowledgements

We would like to extend our sincere appreciation to the Researcher supporting program at King Saud University, Riyadh, for funding this work under project number (RSPD2024R699).

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Authors and Affiliations

  1. Institute of Physics, Ithe Islamia University of Bahawalpur, Bahawalpur, 63100, Pakistan

    Muhammad Riaz

  2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. BOX 2455, 11451, Riyadh, Saudi Arabia

    Syed Mansoor Ali & H Kassim

  3. School of Engineering and Digital Arts, University of Kent, Canterbury Kent, CT1, UK

    Mubasher Ali

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  1. Muhammad Riaz
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  2. Syed Mansoor Ali
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  3. H Kassim
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Correspondence to Syed Mansoor Ali.

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Riaz, M., Ali, S.M., Kassim, H. et al. Investigation of structural, optoelectronic and mechanical properties of halide perovskites (CsInX3; X = Br, Cl) using DFT for absorbing layer of perovskite solar cell. Bull Mater Sci 47, 15 (2024). https://doi.org/10.1007/s12034-023-03088-x

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