Pressure-Controlled Modifications in Electronic Structure, Mechanical, Thermodynamic, and Optoelectronic Attributes of Perovskite NaPaO<sub>3</sub> for Energy-Efficient Applications.

Abstract

Bandgap engineering is the practice of changing a material's electrical structure to increase its bandgap for certain applications. In this paper, we have examined how the physical properties of NaPaO₃ are affected by bandgap engineering via pressure application. We have assessed the physical attributes of NaPaO₃ at pressures from 0 to 24 GPa adding 6 GPa to each calculation. To properly account for exchange-correlation impact, the mBJ potential is used. The structural properties are determined at ambient conditions, which reveal that the studied perovskite is stable. The mechanical properties computed from Thomas Charpin's approach exhibit decreasing trend with increasing pressure. The elastic waves, Debye, and melting temperature also report a decreasing behavior with pressure, revealing a decrease in material's stiffness and rigidity. The obtained values of electronic bandgap report a significant reduction in the electronic bandgap as pressure is increased. As pressure is increased from 0 to 24 GPa, the material's electronic bandgap reduces from 3.64 eV (R-Γ) to 1.52 eV (M-M). The optical analysis reveals shifting of optical properties from UV region to visible region. This strategy creates new opportunities for technological applications because the reduced bandgap of NaPaO₃ makes it a desirable candidate for energy storage devices and next-generation optoelectronic devices.