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arXiv · 2503.08044

First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound

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

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.

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Hafida Ziouani, Sanaa Mazouar, Jean-Pierre Tchapet Njafa, Taoufik Abdelilah, Mahmoud Ettakni, El Mostafa Khechoubi. 2025-03-11. First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound. https://arxiv.org/abs/2503.08044

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