Abstract
We studied the structural, electronic, optical and thermoelectric properties of LaNiZ (Z = Sb,Bi) compounds using the full potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential was treated using the GGA-PBE, GGA-PBEsol and GGA-WC approximations and the modified Becke-Johnson potential (mBJ-GGA). The band structure and density of state show that LaNiZ (Z = Sb,Bi) compounds are indirect gap semiconductors. The calculated optical properties reveal a strong response of these materials in the energy range between the visible light and ultraviolet regions, which makes them good candidates for optoelectronic applications. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were also calculated. We noticed that LaNiZ (Z = Sb,Bi) compounds exhibited promising thermoelectric properties.
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