First-principles quantum analysis of novel zintl compounds for renewable energy: Structural, optoelectronic, and thermophysical frontiers

초록

Zintl phase compounds are becoming progressively promising prospects in the field of solar energy and thermoelectric power generation due to their distinctive electronic structure and advantageous thermoelectric and optoelectronic properties. We have analyzed the structural, optoelectronic, thermodynamic, and thermoelectric properties of BaSr2X2 (X = As, P, Sb) Zintl compounds (BSX) in order to evaluate their suitability for use in thermoelectric and optoelectronic systems. This analysis was conducted utilizing the FP-LAPW technique. The BaSr2As2, BaSr2P2, and BaSr2Sb2 have indirect energy bandgap values of 0.71, 0.95, and 1.30 eV, respectively. The examined compounds exhibit substantial absorption of incoming photons in the visible and near UV region. The R(omega) spectra clearly demonstrate a low reflectivity of less than 50 % for BSX within the entire energy range. The examination of the Seebeck coefficient spectra indicates that these compounds demonstrate characteristics of a p-type semiconductor. BSX are promising candidates for thermoelectric device applications as they fulfil the criteria of ZT >= 1. The thermodynamic characteristics reported in this study indicate that the BSX demonstrates thermal stability.

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