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

ABSTRACT: Heusler alloys, particularly half-Heusler (HH) compounds, exhibit exceptional potential for next-generation optoelectronic and renewable energy applications. In this study, we employ advanced density functional theory (DFT) to systematically investigate the structural, electronic, optical, thermodynamic, and thermoelectric properties of LiBeZ (Z = P/As) HH alloys. The band structure analysis using the mBJ exchange-correlation functional reveals that both LiBeP and LiBeAs exhibit indirect band gaps (1.82 eV and 1.66 eV, respectively), placing them in the ideal range for optoelectronic applications. Additionally, their broad-spectrum absorption and minimal reflectivity highlight their potential for efficient solar cells and optical sensor technologies. Moreover, as temperature rises, the ent

SUBMITTER: Guji KW 

PROVIDER: S-EPMC12474923 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature