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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2503.08044 |
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| _version_ | 1866910869556822016 |
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| author | Ziouani, Hafida Mazouar, Sanaa Njafa, Jean-Pierre Tchapet Abdelilah, Taoufik Ettakni, Mahmoud Khechoubi, El Mostafa |
| author_facet | Ziouani, Hafida Mazouar, Sanaa Njafa, Jean-Pierre Tchapet Abdelilah, Taoufik Ettakni, Mahmoud Khechoubi, El Mostafa |
| contents | The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff of $35Ha$, and an 11x8x8 Monkhorst-Pack $k$-point grid were employed. The material comprises inorganic $[CdCl_4]^{2-}$ sheets, organic $[NH_3-(CH_2)_4-NH_3]^{2+}$ layers, and $N-H-Cl$ hydrogen bonds, ensuring sublattice cohesion. Structural optimization used reference crystal data, enabling analysis of alkylene-diammonium chain conformation, intermolecular interactions, and crystal stability. The study highlights the role of $Cd$ in influencing optical and thermoelectric properties. Temperature-induced changes lead to a reduced band gap and enhanced optical absorption, indicating significant electronic structure modifications. These findings propose $[NH_3-(CH_2)_4-NH_3]CdCl_4$ as a promising candidate for optoelectronic applications, particularly after thermal cycling, due to its improved performance under varying conditions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_08044 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound Ziouani, Hafida Mazouar, Sanaa Njafa, Jean-Pierre Tchapet Abdelilah, Taoufik Ettakni, Mahmoud Khechoubi, El Mostafa Materials Science Quantum Physics The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff of $35Ha$, and an 11x8x8 Monkhorst-Pack $k$-point grid were employed. The material comprises inorganic $[CdCl_4]^{2-}$ sheets, organic $[NH_3-(CH_2)_4-NH_3]^{2+}$ layers, and $N-H-Cl$ hydrogen bonds, ensuring sublattice cohesion. Structural optimization used reference crystal data, enabling analysis of alkylene-diammonium chain conformation, intermolecular interactions, and crystal stability. The study highlights the role of $Cd$ in influencing optical and thermoelectric properties. Temperature-induced changes lead to a reduced band gap and enhanced optical absorption, indicating significant electronic structure modifications. These findings propose $[NH_3-(CH_2)_4-NH_3]CdCl_4$ as a promising candidate for optoelectronic applications, particularly after thermal cycling, due to its improved performance under varying conditions. |
| title | First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound |
| topic | Materials Science Quantum Physics |
| url | https://arxiv.org/abs/2503.08044 |