Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: A first principles calculations

초록

Pyrochlore oxides, particularly La2Hf2O7 are promising candidates due to their remarkable stability and tunable properties. However, a comprehensive understanding of their behavior under varying pressure conditions is lacking. This study investigates the physical properties of the thermodynamically stable La2Hf2O7 pyrochlore oxide under varying hydrostatic pressure employing the first-principles method to access its potential for photovoltaic applications and low-cost energy solutions. The material retains its cubic structure across all applied pressures, with enhanced mechanical stability and a direct bandgap tunability critical for photovoltaic efficiency. Molecular dynamics simulations and phonon spectrum confirm its dynamic stability, while the optical attributes reveal a substantial absorption coefficient in the UV region, making it a promising candidate for solar cell applications. Furthermore, comparative analysis with similar materials demonstrates the superior photon absorption and electronic properties of La2Hf2O7, highlighting its potential as a key component in next-generation energy systems. This work offers a valuable guide for designing materials for sustainable energy technologies.

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