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A novel copper (II)-based hybrid perovskite with enhanced nonlinear optical and photovoltaic properties: synthesis, stability, and DFT insights

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Abstract

Organic–inorganic hybrid perovskites like MAPbI3 have recently gained substantial attention in the optoelectronic and photovoltaic fields. Studying luminous properties has been continuously pursued due to their possible intentions in fluorescent light tubes, sensing, and light-emitting devices. However, lead’s stability and toxicity issues limit their commercial applications. Here, we offer [C4H9NH2]2[Cu2I4] (1), a novel lead-free hybrid copper-based compound with a three-dimensional structure that encompasses [Cu2I4]2− clusters in the tetragonal space group P4bm. Because of its well-defined crystal size, compound 1 assures consistency, repeatability, and excellent stability, which is essential for long-term device performance. Furthermore, second harmonic generation (SHG) demonstrates exceptional nonlinear optical (NLO) capabilities, with an estimated quadratic NLO coefficient ((2)) of roughly 0.24 pm/V. Photoluminescence investigations show two unique emission peaks at 425 nm and 736 nm, together with an optical bandgap of about 2.91 eV. The Density Functional Theory (DFT) calculations are performed to study electronic band structure and to calculate the electronic density of a compound [C₄H₉NH₂]₂[Cu₂I₄]. Computed values exhibit strong concordance with experimental data. These combined features suggest that compound 1 is a promising candidate for NLO applications, solar cells, and other photovoltaic technologies.

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Data availability

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

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Acknowledgements

The authors extend their appreciation to Taif University, Saudi Arabia for supporting this work through project number (TU-DSPP-2024-180).

Funding

Taif University,TU-DSPP-2024-180,Mohammed T. Alotaibi

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Author notes

  1. Asma Khan and Mohsin Ejaz have been contributed equally to this work.

Authors and Affiliations

  1. Department of Chemistry, Abbottabad University of Science and Technology, Havelian, KPK, Pakistan

    Asma Khan, Mohsin Ejaz, Saad Mehmood, Saima Daud, Tanzeela Fazal, Muhammad Faizan Zubair & Waleed Abid

  2. Department of Chemistry, Faculty of Science, Grand Asian University, Sialkot, Pakistan

    Mazloom Shah

  3. Department of Chemistry, School of Natural Sciences (SNS), National University of Science and Technology (NUST), Islamabad, H-1246000, Pakistan

    Shahid Iqbal

  4. Department of Physics, Abbottabad University of Science and Technology, Abbottabad, KPK, Pakistan

    Muhammad Usman Saeed

  5. Department of Physics, College of Science in Zulfi, Majmaah University, 11952, Majmaah, Saudi Arabia

    M. Alhabradi

  6. Department of Physics, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia

    M. Alruwaili

  7. Low Dimensional Materials Research Center at, Khazar University, Baku, AZ1096, Azerbaijan

    Sajid Mahmood

  8. Faculty of Science and Technology, ILMA University, Karachi, Pakistan

    Sajid Mahmood

  9. Department of Chemistry, Turabah University College, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia

    Mohammed T. Alotaibi

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The manuscript was written with the contributions of all authors. All authors have approved the final version of the manuscript.

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Correspondence to Asma Khan.

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Khan, A., Ejaz, M., Mehmood, S. et al. A novel copper (II)-based hybrid perovskite with enhanced nonlinear optical and photovoltaic properties: synthesis, stability, and DFT insights. J Mater Sci: Mater Electron 36, 1227 (2025). https://doi.org/10.1007/s10854-025-15284-y

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  • Accepted 
  • Published 
  • DOI  https://doi.org/10.1007/s10854-025-15284-y

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