Abstract
The present work aims to investigate the effects of meta-GGA functionals on the structural, optoelectronic and thermoelectric properties of LiXY(X=Be, Mg, Zn, Cd and Y=N, P, As, Sb, Bi) half-Heusler alloys using density functional theory (DFT) and classical Boltzmann transport theory. The obtained lattice constants of these alloys are in good agreement with the experimental values, exhibiting a slight decrease slightly with meta-GGA functionals compared with GGA-PBE. Band structure calculations demonstrate that the materials exhibit semiconductor character and provide validation for the use of meta-GGA functionals, particularly the r2SCAN and rSCAN, to predict the band gap values of LiXY more accurately. Optical and thermoelectric properties are calculated and discussed in detail. The results reveal that the meta-GGA functionals predict a significant change compared with GGA-PBE in the low energy and temperature region, while in the high energy and temperature regions, all four functionals present almost the same change trends.
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