First-principles study of vanadium-based Half-Heusler compounds: structural, electronic, optical, and...

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Materials Science

Background:

• Half-Heusler compounds are a class of intermetallic materials with potential applications in various fields.
• Understanding their fundamental physical properties is crucial for designing new materials with tailored functionalities.

Purpose of the Study:

• To explore the structural, electronic, mechanical, optical, and thermal properties of VFeAs, VFeBi, VIrPb, and VIrSn.
• To evaluate their suitability for optoelectronic devices and thermal barrier coatings.

Main Methods:

• Density Functional Theory (DFT) calculations using the Cambridge Serial Total Energy Package (CASTEP).
• Structural optimization, electronic band structure and density of states (DOS) analysis.
• Elastic constant calculations and optical property analysis.

Main Results:

• All investigated compounds exhibit stable cubic crystal structures.
• Semiconductor properties with calculated band gaps: VFeAs (1.615 eV), VFeBi (1.378 eV), VIrPb (1.361 eV), VIrSn (1.574 eV).
• Mechanical stability confirmed by Born criteria; elastic isotropy observed. Favorable optical properties (photoconductivity, reflectivity, dielectric function) and low thermal conductivity.

Conclusions:

• VFeAs, VFeBi, VIrPb, and VIrSn are stable semiconductor materials.
• Their optoelectronic properties make them promising for optoelectronic device applications.
• Low thermal conductivity suggests potential for thermal barrier coating applications.