Abstract
Herein, physical characteristics of rare earth metals containing double perovskites (DPs) Sr2LaTaO6 and Sr2LuTaO6 are probed using density functional theory (DFT). The B site ordering play a significant role on structural, optoelectronic, and thermoelectric characteristics. Results indicated that both DPs are stable in cubic structure with nonmagnetic ground state having direct bandgaps of 3.30 and 3.20 eV for Sr2LaTaO6 and Sr2LuTaO6, correspondingly. Optical properties revealed the apical optical absorption in UV region of light. In addition to highly absorptive behavior, both DPs are transparent to visible and infrared (IR) light having cutoff reflection R(0) value of just ∼13% while cutoff refractive index n(0) value is greater than 2.1. Furthermore, thermoelectric properties are also calculated indicating greater thermoelectric figure of merit (zTe) value of 0.8 at or above room temperature. Our study predicts two novel DPs with greater optoelectronic and thermoelectric efficiency suggesting their potential candidacy for advanced technological applications.
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