Crystal Growth, Structural Characterization of a Novel Semiconductor Promising Iron(III) Chloride-Based Coordination...

Area of Science:

• Inorganic Chemistry
• Materials Science
• Solid State Physics

Background:

• Novel mononuclear complexes are crucial for developing advanced electronic and dielectric materials.
• Understanding the structure-property relationships of metal-organic compounds is key to their application in energy technologies.

Purpose of the Study:

• To synthesize and characterize a novel mononuclear complex, [Fe-(HPDC)-(H2O)-Cl2] (HM2), with potential electrical and dielectric applications.
• To investigate the structural, electronic, optical, and dielectric properties of the synthesized compound.

Main Methods:

• Single-crystal X-ray diffraction for structural elucidation.
• Infrared (IR) and Raman spectroscopy for vibrational analysis.
• Optical absorption, electronic band structure, density of states (DOS) calculations, differential scanning calorimetry (DSC), and electrical/dielectric measurements.

Main Results:

• The compound HM2 crystallizes in the monoclinic system (P21/c) and exhibits stability through noncovalent interactions.
• Spectroscopic and computational analyses confirm its hybrid nature and a semiconducting band gap of 1.8 eV.
• The complex shows a significant dielectric constant at low frequencies, low dielectric loss at high frequencies, and thermal stability up to 453 K.

Conclusions:

• The synthesized mononuclear complex HM2 possesses remarkable electrical and dielectric properties.
• Its semiconducting behavior and thermal resilience suggest significant potential for applications in solar energy conversion devices, photovoltaic technology, and electronic components.
• The compound's excellent dielectric performance highlights its suitability for advanced electronic devices and battery applications.