Data-Driven Exploration of NaXTe2 (X=Al, Ga, In): From High-Throughput Screening to Tailored Optoelectronic Functionalities

Key Points

• The aim is to design semiconductor materials with adjustable characteristics for specific optoelectronic uses.
• Conducted high-throughput screening of NaXTe2 compounds
• Analyzed d-electron localization effects
• Developed models for tunable material properties
• Identified several materials with significant optoelectronic functionalities
• Demonstrated potential for new applications beyond traditional semiconductor designs
• Found enhancements in stability and performance through tailored compositions