First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite [NH3-(CH2)4-NH3]CdCl4 compound
Abstract
The structural, thermoelectric, and optical properties of [NH3-(CH2)4-NH3]CdCl4 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 [CdCl4]2- sheets, organic [NH3-(CH2)4-NH3]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 [NH3-(CH2)4-NH3]CdCl4 as a promising candidate for optoelectronic applications, particularly after thermal cycling, due to its improved performance under varying conditions.
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