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The optical and electronic properties of inorganic halide perovskite Sr3NCl3 under applied biaxial strain

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Abstract

The outstanding structural, electronic, and optical properties of inorganic perovskite materials have gained significant attention in the field of solar technology in recent times. This particular Perovskite demonstrates exceptional optoelectronic properties, such as strong light absorption, extended carrier diffusion distances, and efficient charge transfer. Sr3NCl3 is a material that belongs to the family of inorganic metal halide perovskites and possesses a cubic perovskite crystal structure, which is classified under the space group Pm-3m (No. 221). This study extensively examined the impact of biaxial compressive and tensile strain on the structural, optical, and electronic properties of the inorganic cubic perovskite Sr3NCl3 using density functional theory (DFT) based on first-principles calculations. The unstrained planar Sr3NCl3 molecule exhibits a direct bandgap of 1.252 eV at the Γ point. However, when accounting for the relativistic spin-orbital coupling (SOC) effect in the calculations, the bandgap of the Sr3NCl3 perovskite is reduced to 1.247 eV. When subjected to compressive strain, the bandgap of all structures decreases, but under tensile strain, it increases. The properties of this material, such as its dielectric function, absorption coefficient, and electron loss function, indicate that it can strongly absorb visible light because of its band properties. Moreover, the photon energy spectrum shows a redshift (blueshift) in the absorption coefficient and dielectric function with increasing compressive (tensile) strain. Consequently, investigating the strain-dependent optical and electronic properties of Sr3NCl3 in this study could provide valuable insights into its potential applications in optoelectronics and solar cell design.

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Data and code availability

All data and code are available in this link. https://doi.org/10.5281/zenodo.7950505. Procedure for using data and code: (1) Using quantum espresso software in Linux operating system for running all the code. (2) Make a pseudofile with the pseudopotential of Sr, N, and Cl. (3) Run the scf file by using the command: pw.x < Sr3NCl3.scf.in > Sr3NCl3.scf.out. (4) Run the nscf file by using the command: pw.x < Sr3NCl3.nscf.in > Sr3NCl3.nscf.out. (5) Run the bands file by using the command: bands.x < Sr3NCl3.bands.in > Sr3NCl3.bands.out and using plotband.x plot the bands fig in xmgrace. (6) Run the pdos file by using the command: projwfc.x < Sr3NCl3.pdos.in > Sr3NCl3.pdos.out. (7) Run the eps file by using the command: epsilon.x < Sr3NCl3.eps.in > Sr3NCl3.eps.out. (8) Run the jdos file by using the command: epsilon.x < Sr3NCl3.jdos.in > Sr3NCl3.jdos.out.

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Acknowledgements

The authors extend their sincere appreciation to the Researchers Supported by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R29), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur, 5400, Bangladesh

    Md. Ferdous Rahman, Md. Hafizur Rahman, Avijit Ghosh, Md. Shoriful Islam, Md. Monirul Islam & Md. Harun-Or-Rashid

  2. Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur, 2012, Bangladesh

    Md. Rasidul Islam

  3. Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka, 1349, Bangladesh

    M. Khalid Hossain

  4. Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, 11671, Riyadh, Saudi Arabia

    Hind Albalawi

  5. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia

    Q. Mahmood

  6. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia

    Q. Mahmood

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Contributions

MFR and MRI involved in conceptualization, methodology, software, validation, formal analysis, visualization, investigation, data curation, supervision, writing—original draft, and review and editing. MHR, MKH, AG, MSI, MMI, and MH-O-R involved in methodology, software, validation, formal analysis, visualization, investigation, data curation, writing—original draft, and review and editing, HA and Q involved in methodology, software, validation, formal analysis, writing—original draft, and review and editing.

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Correspondence to Md. Ferdous Rahman or Md. Rasidul Islam.

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Rahman, M.F., Rahman, M.H., Islam, M.R. et al. The optical and electronic properties of inorganic halide perovskite Sr3NCl3 under applied biaxial strain. J Mater Sci 58, 13100–13117 (2023). https://doi.org/10.1007/s10853-023-08825-5

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