Engineering the A-site cations in (Na/K/Rb) 3 InBr 6 halides for enhanced optoelectronic and thermoelectric performance in renewable energy devices

Key Points

• The aim is to investigate the effects of A-site cations on the properties of (Na/K/Rb)3 InBr6 halides for renewable energy applications.
• Utilized density functional theory to analyze electronic and structural properties.
• Applied the mBJ potential for solving the exchange–correlation potential in calculations.
• Examined mechanical, hydrogen storage, and optical properties.
• Enhanced optoelectronic and thermoelectric characteristics were observed in engineered halides.
• Improvements in optical and mechanical properties were significant, supporting better performance in energy applications.