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Structural and optoelectronic properties of 2D halide perovskites Cs2MBr4 (M = Zn, Cd, Hg): a first principle study

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Abstract

Electronic band structures, density of states, optical parameters, and structure properties of 2D layered halide perovskites Cs2MBr4 (M = Zn, Cd, Hg) are investigated using density functional theory (DFT). The structure optimization/relaxation was executed by generalized gradient approximation (GGA) and to handle band gap dependent properties (optical and electronic) modified Becke Johnson (GGA-mBJ) exchange potential was operated. In the structure composition of Cs2MBr4, the metal cations (M = Zn, Cd, Hg) build an isolated tetrahedra with bromine atoms i.e. [MBr4]2−. Eleven Cs atoms confine the tetrahedra and each Cs is surrounded by six tetrahedra, making an octahedral geometry [MBr4]62−. The calculated tolerance factors are greater than unity, confirming their orthorhombic crystal symmetry because perovskites having τ > 1 and large A-site cation destroy the 3D crystal structure. The bonds between octahedral layers are open and A-site (large-sized) cations connect two adjacent octahedra through intermolecular forces to form 2D- perovskite. The understudied 2D layered halide perovskites possess direct band gap nature and their band gap lies between 2.5–3.80 eV. The valence band edge is mainly attributed to M-d, M-s, and Br-4p orbitals, whereas the conduction band is dominated by M-s and Br-4p orbitals. The optical properties tell that these 2D perovskites are excellent dielectric and are prospective materials for optoelectronic devices.

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Acknowledgements

The authors would like to acknowledge the support of the University of Malakand, Chakdara, Pakistan. The authors would like to extend their appreciation to Ajman University, Grant No. DRGS Ref. 2023-IRG-HBS-6. Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R398), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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  1. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan

    Gul Nawab, Izaz Ul Haq, Akbar Ali & Imad Khan

  2. College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen, 518060, China

    Ata Ur Rahman

  3. College of Humanities and Sciences, Ajman University, 346, Ajman, United Arab Emirates

    Atef Abdelkader & Abd Haj Ismail

  4. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P. O. Box 84428, 11671, Riyadh, Saudi Arabia

    Muneerah Alomar

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Contributions

Gul Nawab: software, writing-original draft preparation. Ata Ur Rahman: writing-original draft preparation, formal analysis. Izaz Ul Haq: software, validation, data curation. Akbar Ali: investigation, methodology. Supervision, conceptualization, visualization, project administration. A. Abdel Kader: writing-reviewing and editing. A. Haj Ismail: formal analysis, visualization. Muneerah Alomar: conceptualization, methodology. Imad Khan: Supervision, project administration.

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Nawab, G., Rahman, A.U., Haq, I.U. et al. Structural and optoelectronic properties of 2D halide perovskites Cs2MBr4 (M = Zn, Cd, Hg): a first principle study. Opt Quant Electron 56, 871 (2024). https://doi.org/10.1007/s11082-024-06710-2

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