Structural, Optoelectronic, Thermoelectric, and Mechanical Properties of Orthorhombic RbAgX (X = S, Se, Te)
Faiq Umar1, Sikander Azam1,2, Waseem Khan3
1Faculty of Engineering and Applied Sciences, Department of Physics, Riphah International University, Islamabad, Pakistan.
Summary
This study explores RbAgX compounds, revealing how silver-halide interactions influence their electronic, optical, and thermoelectric properties. These findings are crucial for developing new optoelectronic and thermoelectric materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Orthorhombic RbAgX (X = S, Se, Te) compounds are potential candidates for advanced material applications.
- Understanding their fundamental properties is key to optimizing their performance.
Purpose of the Study:
- To investigate the structural, electronic, optical, thermoelectric, and mechanical properties of RbAgX.
- To establish a structure-property relationship within the RbAgX series.
Main Methods:
- Density functional theory (DFT) calculations.
- Boltzmann transport calculations.
- Analysis of charge redistribution and bonding.
Main Results:
- All RbAgX compounds are mechanically stable in the Cmcm phase.
- Direct band gaps were observed, decreasing from RbAgS to RbAgTe, indicating enhanced Ag-X orbital delocalization.
- Optical spectra showed strong visible-ultraviolet absorption, with increasing dielectric constants.
- Calculations predicted dominant p-type thermoelectric transport, with RbAgSe showing a high Seebeck coefficient and RbAgTe having reduced thermal conductivity.
- Increased Ag-X hybridization was identified as the key factor influencing band gap, effective mass, and thermal transport.
Conclusions:
- A clear structure-property relationship was established for the RbAgX series.
- The findings highlight the potential of these compounds for optoelectronic and thermoelectric applications.
