Hybrid organic-inorganic halide perovskites like \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)   are promising for optoelectronic applications, yet their temperature-dependent properties are not fully characterized. This work employs density functional theory (DFT) with the GGA-PBE functional and plane-wave pseudopotentials, as implemented in Abinit, to explore the structural, optical, and thermoelectric behavior of \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)  . Simulations used a \({35}\,\text {Ha}\) energy cutoff and 11 \(\times \) 8 \(\times \) 8 k-point mesh, with experimental crystal data as input. The structure features inorganic ( \({[\text {CdCl}_4]}^{2-}\)  ) layers, organic ( \({[\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]}^{2+}\)  ) cations, and N–H–Cl hydrogen bonds linking both sublattices. Thermal cycling induces notable bandgap narrowing and enhanced optical absorption, which in turn improve thermoelectric performance and carrier transport. These findings highlight \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)  ’s potential for temperature-tunable optoelectronic and thermoelectric applications.

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Theoretical Investigation of the Structural, Optical, and Thermoelectric Properties of the Hybrid Organic-Inorganic Perovskite \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\) Compound: A First-Principles Approach

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

摘要

Hybrid organic-inorganic halide perovskites like \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)   are promising for optoelectronic applications, yet their temperature-dependent properties are not fully characterized. This work employs density functional theory (DFT) with the GGA-PBE functional and plane-wave pseudopotentials, as implemented in Abinit, to explore the structural, optical, and thermoelectric behavior of \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)  . Simulations used a \({35}\,\text {Ha}\) energy cutoff and 11 \(\times \) 8 \(\times \) 8 k-point mesh, with experimental crystal data as input. The structure features inorganic ( \({[\text {CdCl}_4]}^{2-}\)  ) layers, organic ( \({[\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]}^{2+}\)  ) cations, and N–H–Cl hydrogen bonds linking both sublattices. Thermal cycling induces notable bandgap narrowing and enhanced optical absorption, which in turn improve thermoelectric performance and carrier transport. These findings highlight \([\text {NH}_3{-}{(\text {CH}_2)}_4{-}\text {NH}_3]\text {CdCl}_4\)  ’s potential for temperature-tunable optoelectronic and thermoelectric applications.