Probing the physical properties of M

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Double perovskite compounds are of interest for their diverse physical properties.
• Investigating novel materials like M2LiCeF6 is crucial for technological advancements.

Purpose of the Study:

• To theoretically investigate the optoelectronic, structural, thermoelectric, and elastic properties of Rb2LiCeF6 and Cs2LiCeF6 double perovskites.
• To assess their potential for applications in UV devices and thermoelectric energy conversion.

Main Methods:

• Ab initio modeling within the Density Functional Theory (DFT) framework.
• Utilizing the Birch-Murnaghan fitting curve for structural optimization.
• Employing the IRelast code for elastic property analysis.
• Applying the Trans-Blaha-modified Becke-Johnson (TB-mBJ) approximation for electronic properties.

Main Results:

• Rb2LiCeF6 and Cs2LiCeF6 exhibit structural and mechanical stability, toughness, and resistance to plastic deformation.
• These compounds are narrow band gap semiconductors with indirect band gaps of 0.6 eV and 0.8 eV, respectively.
• Optical analysis indicates transparency at low photon energies and significant absorption/transmission at higher energies.
• Excellent thermoelectric performance with high electrical conductivity, power factors, and figures of merit (ZT) were observed.

Conclusions:

• Rb2LiCeF6 and Cs2LiCeF6 are mechanically robust and structurally stable double perovskites.
• Their optoelectronic properties suggest suitability for high-frequency UV devices.
• The compounds demonstrate significant potential as effective thermoelectric materials.