Unveiling the functional properties of Rb based halide double perovskites via first principle calculations

Area of Science:

• Materials Science
• Solid State Physics
• Computational Chemistry

Background:

• Growing global energy demand necessitates sustainable alternatives.
• Halide double perovskites (HDPs) show promise for energy conversion and optoelectronic devices.

Purpose of the Study:

• To perform first-principles investigations on Rb2AgMBr6 (M = As, Co, Rh) compounds.
• To evaluate their structural, mechanical, electronic, optical, and thermal properties for potential applications.

Main Methods:

• First-principles calculations.
• Analysis of stability using octahedral, Goldschmidt, and tolerance factors.
• Calculation of formation energy, mechanical stability, electronic band structure, optical absorption, phonon dispersion, and ab initio molecular dynamics (AIMD).

Main Results:

• Compounds exhibit favorable stability factors and negative formation energies (-1.03 to -1.18 eV).
• Materials show mechanical stability under pressure and strain.
• Electronic band gaps range from 1.42 to 1.53 eV with significant visible light absorption.
• Phonon dispersion and AIMD confirm dynamical and thermal stability.
• Promising thermoelectric properties for energy harvesting were identified.

Conclusions:

• Rb2AgMBr6 HDPs possess multifunctional properties suitable for optoelectronics and energy harvesting.
• These materials demonstrate excellent stability, supporting their potential in next-generation sustainable technologies.