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<p>Thiourea-based metal chloride complexes are promising candidates for multifunctional material applications. This paper investigates the structural, mechanical, thermal, and optical properties of M<sup>(II)</sup>(SC(NH<sub>2</sub>)<sub>2</sub>)<sub>4</sub>Cl<sub>2</sub> compounds (M = Co, Fe, Mn, Cd) through powder X-ray diffraction, thermogravimetric analysis, first-principles calculations, and Monte Carlo simulations. A gradual reduction in crystallinity (from 98.51 to 82.34%) and crystallite size (from 101.95 to 20.21&#xa0;nm) with increasing metal ionic radius confirms the steric impact on structural order. Mechanical stability is assessed through elastic moduli and Born stability criteria; the cobalt-based complex shows the highest Young’s modulus and fracture toughness (0.115&#xa0;MPa·m<sup>1/2</sup>). All materials exhibit brittle behavior (Pugh’s ratio &lt; 1.75) and low plastic deformation capacity (Poisson’s ratio &lt; 0.5). Monte Carlo simulations corroborate experimental observations on crystal growth, revealing stronger molecular adsorption in the cobalt and iron complexes, consistent with their lower adsorption energies. Thermophysical studies indicate higher Debye temperatures and lower minimum thermal conductivities for the cobalt complex (208&#xa0;K, 0.44&#xa0;W/m·K), suggesting enhanced phonon transport. Conversely, the cadmium complex exhibits the highest dielectric constant and intense optical transitions (2–5&#xa0;eV), favoring optoelectronic applications. Thermal decomposition profiles confirm its suitability as a single-source precursor for CdS via aerosol-assisted chemical vapor deposition, with a final residue of 29.9%. These results highlight the critical role of metal ion selection in tuning the structure–property relationships of thiourea-based complexes for energy conversion and optoelectronic device applications.</p> Graphical Abstract <p></p>

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Unraveling Crystal Growth and Functional Properties of M(II)(SC(NH2)2)4Cl2 (M = Co, Fe, Mn, Cd) Complexes as Single-Source Precursors for M(II)S Nanoparticles Synthesis

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • Ayoub Eddhimi,
  • Abdellatif Rafik,
  • Khalid Yamni,
  • Ameni Brahmia,
  • Riadh Marzouki,
  • Hafid Zouihri

摘要

Thiourea-based metal chloride complexes are promising candidates for multifunctional material applications. This paper investigates the structural, mechanical, thermal, and optical properties of M(II)(SC(NH2)2)4Cl2 compounds (M = Co, Fe, Mn, Cd) through powder X-ray diffraction, thermogravimetric analysis, first-principles calculations, and Monte Carlo simulations. A gradual reduction in crystallinity (from 98.51 to 82.34%) and crystallite size (from 101.95 to 20.21 nm) with increasing metal ionic radius confirms the steric impact on structural order. Mechanical stability is assessed through elastic moduli and Born stability criteria; the cobalt-based complex shows the highest Young’s modulus and fracture toughness (0.115 MPa·m1/2). All materials exhibit brittle behavior (Pugh’s ratio < 1.75) and low plastic deformation capacity (Poisson’s ratio < 0.5). Monte Carlo simulations corroborate experimental observations on crystal growth, revealing stronger molecular adsorption in the cobalt and iron complexes, consistent with their lower adsorption energies. Thermophysical studies indicate higher Debye temperatures and lower minimum thermal conductivities for the cobalt complex (208 K, 0.44 W/m·K), suggesting enhanced phonon transport. Conversely, the cadmium complex exhibits the highest dielectric constant and intense optical transitions (2–5 eV), favoring optoelectronic applications. Thermal decomposition profiles confirm its suitability as a single-source precursor for CdS via aerosol-assisted chemical vapor deposition, with a final residue of 29.9%. These results highlight the critical role of metal ion selection in tuning the structure–property relationships of thiourea-based complexes for energy conversion and optoelectronic device applications.

Graphical Abstract