ArticleRSC advances2026
Exploration of some physical properties of new half-Heusler compounds BiXSr (X = Li and K) using first-principles calculations.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Good thermoelectric (TE) materials with high energy conversion efficiency are required to improve energy utilization and help meet increasing energy demands. By combining first-principles calculations with the Boltzmann transport theory, this study systematically investigates the electronic structure, mechanical properties, and TE performance of the half-Heusler compounds BiLiSr and BiKSr for the first time. Phonon spectrum calculations indicate that BiXSr (X = Li and K) exhibits dynamic stability. The calculated elastic constants demonstrate that BiXSr (X = Li and K) is mechanically stable and ductile. Electronic structure analysis reveals that BiLiSr is a direct-bandgap semiconductor, whereas BiKSr is an indirect-bandgap semiconductor. The TE performance results for BiXSr (X = Li and K) show that the Seebeck coefficient is superior under p-type doping, whereas the power factor is higher under n-type doping. Under n-type doping conditions, the maximum power factor values for BiLiSr and BiKSr are 852.14 and 572.85 µW m
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