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The electronic and optical properties of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) (where \(\mathrm {M}\) is a divalent metal ion and \(\mathrm {X}\) is a halide) were investigated using Density Functional Theory (DFT) within the ABINIT code. The Generalized Gradient Approximation (GGA) in the Perdew-Burke-Ernzerhof functional was used, with the plane wave pseudopotential formalism. A kinetic energy cutoff of 35 Ha was used to perform the geometry optimization of the compound. The Monkhorst-Pack mesh scheme k-points grid sampling was set to \(11 \times 8 \times 8\) to perform the irreducible Brillouin zone integrations. The crystal data of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) reported in the literature was used as a starting point. The structures of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MCl}_{4}\) composites can be divided into three distinct components: (i) a sublattice comprising mineral sheets ( \([\mathrm {MCl}_{4}]^{2-}\) ), (ii) another sublattice consisting of organic layers ( \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]^{2+}\) ), and (iii) hydrogen bonds ( \(\text{N--H--X}\) ) that provide cohesion between the mineral and organic sublattices. This study focuses on analyzing the conformation of the alkylene-diammonium chains, providing a detailed description of the crystal structures of this complex, examining the intermolecular interactions and crystal stability, and investigating the band structure of the material. Additionally, the influence of Cu and Mn metals on these properties is explored. The results show that the substitution of Cu and Mn for M leads to significant changes in the electronic and optical properties of the material. In particular, the bandgap is reduced, and the optical absorption is enhanced. These findings suggest that \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) composites with Cu and Mn could be promising candidates for optoelectronic applications.

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First Principal Investigation of Structural Electronic Properties of Hybrid Organic-Inorganic Perovskite \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MCl}_{4}\) Compound

  • 章节

  • 发表日期：

    2025年

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  • Hafida Ziouani,
  • Sanaa Mazouar,
  • Jean-Pierre Tchapet Njafa,
  • Taoufik Abdelilah,
  • Mahmoud Ettakni,
  • El Mostafa Khechoubi

摘要

The electronic and optical properties of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) (where \(\mathrm {M}\) is a divalent metal ion and \(\mathrm {X}\) is a halide) were investigated using Density Functional Theory (DFT) within the ABINIT code. The Generalized Gradient Approximation (GGA) in the Perdew-Burke-Ernzerhof functional was used, with the plane wave pseudopotential formalism. A kinetic energy cutoff of 35 Ha was used to perform the geometry optimization of the compound. The Monkhorst-Pack mesh scheme k-points grid sampling was set to \(11 \times 8 \times 8\) to perform the irreducible Brillouin zone integrations. The crystal data of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) reported in the literature was used as a starting point. The structures of \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MCl}_{4}\) composites can be divided into three distinct components: (i) a sublattice comprising mineral sheets ( \([\mathrm {MCl}_{4}]^{2-}\) ), (ii) another sublattice consisting of organic layers ( \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]^{2+}\) ), and (iii) hydrogen bonds ( \(\text{N--H--X}\) ) that provide cohesion between the mineral and organic sublattices. This study focuses on analyzing the conformation of the alkylene-diammonium chains, providing a detailed description of the crystal structures of this complex, examining the intermolecular interactions and crystal stability, and investigating the band structure of the material. Additionally, the influence of Cu and Mn metals on these properties is explored. The results show that the substitution of Cu and Mn for M leads to significant changes in the electronic and optical properties of the material. In particular, the bandgap is reduced, and the optical absorption is enhanced. These findings suggest that \({[}\mathrm {NH}_{3}\mathrm {-}(\mathrm {CH}_{2})_{4}\mathrm {-NH}_{3}]\mathrm {MX}_{4}\) composites with Cu and Mn could be promising candidates for optoelectronic applications.