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• W2914736031 startingPage "1648" @default.
• W2914736031 abstract "In the last years, alkaline-earth based antiperovskite compounds with small semiconductor band gap have been proven to be promising candidate for optoelectronic and thermoelectric applications. In this work, the structural, electronic, optical and thermoelectric properties of Ae3PbS (Ae = Ca, Sr and Ba) compounds have been predicted using first principles calculations based on the full-potential linearized augmented plane-wave (FP-LAPW) method and semiclassical Boltzmann transport theory. Exchange-correlation effect is treated with the generalized gradient approximation with Perdew–Burke–Ernzerhof scheme (GGA-PBE) and Tran–Blaha modified Becke–Johnson exchange potential. The lattice constant of considered materials increases as Ae goes in order from Ca to Ba and the hardness slightly decreases in this order. Ca3PbS and Sr3PbS are semiconductor with direct band gap of 0.199 eV and 0.116 eV, respectively, while Ba3PbS is nearly metallic. Important optical responses of studied antiperovskites are found in the visible and ultraviolet energy range. Finally, the thermoelectric properties including Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit are calculated. Obtained results show that Ca3PbS and Sr3PbS could be candidate for applications in thermoelectric generators at low and moderate temperatures due to their high figure of merit values." @default.
• W2914736031 created "2019-02-21" @default.
• W2914736031 creator A5069538029 @default.
• W2914736031 date "2019-05-01" @default.
• W2914736031 modified "2023-09-27" @default.
• W2914736031 title "Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study" @default.
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• W2914736031 doi "https://doi.org/10.1016/j.physleta.2019.02.013" @default.
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