Temperature and pressure dependent thermoelectric and thermodynamic properties of Sn-based pyrochlore oxide: A GGA and hybrid functionals investigation

초록

The study of La2Sn2O7 presents a comprehensive first-principles Density Functional Theory (DFT) investigation of the pyrochlore oxide La2Sn2O7, focusing on its structural, phonon, electronic, powder X-ray diffraction (XRD), Mulliken's population, optical, thermodynamic, electron density difference, thermoelectric, and mechanical properties. Using the generalized gradient approximation (GGA) method, we explore the material's stability, electronic structure, and potential for energy-efficient applications. Our findings show that the La2Sn2O7 remains in its cubic phase under different pressures and the material's behavior is examined through lattice parameters, bandgap variations, phonon dispersion and electronic properties. The compound demonstrates semiconductor behavior with a direct bandgap at (G-G) k-point, and the bandgap increases with increase in pressure. The optical properties show the maximum absorption in UV region, make it potential candidate for optoelectronic devices. Furthermore, the material exhibits promising thermoelectric properties, including significant electrical conductivity and seebeck coefficients, making it a potential candidate for energy conversion devices. Thermodynamic analysis show the material's stability across a wide range of temperatures and pressures. Mechanical studies confirm La2Sn2O7's strong stability under pressure, indicating its suitability for engineering applications. Overall, the study highlights La2Sn2O7's multifunctional properties, including its thermoelectric performance, mechanical resilience, and optical behavior, position it as a promising candidate for applications in energyefficient technologies.

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