Unlocking the Secrets of Thermodynamically Stable La₂Sn₂O₇ Pyrochlore Oxide for Photovoltaic Applications by Studying its Physical Properties Under the Effect of Hydrostatic Pressure Variation: A First Principles Approach

초록

The properties of La2Sn2O7 have been studied by employing density functional theory with the GGA-PBE exchange-correlation functional. This research mainly focused on the essential physical characteristics of the La2Sn2O7 under the application of hydrostatic pressure. Our findings indicate that La2Sn2O7 remains in its cubic phase under all the pressures. The bandgap value increases and shifts toward the UV region. The density of states demonstrates the PDOS and TDOS under the variation of different pressures. The optical properties of La2Sn2O7 have been thoroughly studied up to the 40 eV energy range. The La2Sn2O7 absorbs maximum photons in the UV regions. The La2Sn2O7 demonstrates mechanical stability and behaves as ductile material under high applied pressure. The thermodynamic properties demonstrate the phonon band dispersion and phonon DOS under different pressures. As pressure rises, the melting and Debye temperatures rise as well. According to the research, cubic La2Sn2O7 is suitable for photovoltaic applications.

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