First-principles investigation of bandgap engineering and stability of LiBeZ (Z = P, As) half-Heusler alloys for optoelectronic and thermoelectric applications

Abstract

and are suitable materials for thermoelectric devices. In conclusion, the predicted results strongly indicate that LiBeP and LiBeAs could serve as key materials for next-generation photonic, thermoelectric devices, and energy-harvesting devices. Future research should focus on experimental validation and device integration to fully harness their potential.