Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth...

Area of Science:

• Materials Science
• Solid State Physics
• Computational Chemistry

Background:

• Double perovskite compounds are of interest for their diverse physical properties.
• Understanding the stability and electronic characteristics of novel materials is crucial for technological advancement.

Purpose of the Study:

• To investigate the optoelectronic, structural, and elastic properties of K2ScCuCl6 and K2YCuCl6.
• To assess the stability and potential applications of these double perovskite compounds.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Structural stability was evaluated using Goldsmith's tolerance factor (tG).
• Phonon calculations and the finite displacement method were used to confirm thermodynamic stability.

Main Results:

• Both K2ScCuCl6 and K2YCuCl6 exhibit excellent structural and mechanical stability.
• These compounds are narrow band gap semiconductors with band gaps of 1.8 eV (K2ScCuCl6) and 2.5 eV (K2YCuCl6).
• Optical analysis shows transparency at low photon energies and absorption at higher energies.

Conclusions:

• K2ScCuCl6 and K2YCuCl6 demonstrate significant structural and thermodynamic stability.
• Their semiconductor nature and optical properties indicate promising applications in high-frequency UV devices.