Optoelectronic Properties of Ultra-Wide-Bandgap Semiconductor NaYO₂: A First-Principles Study

Ultra-wide-bandgap semiconductors have tremendous potential to advance electronic devices, as device performance improves nonlinearly with increasing gap. In this work we employ density-functional theory with the accurate screened-hybrid functional to evaluate the electronic and optical properties of NaYO₂ in two different phases. The electronic structure calculation results show that both monoclinic and trigonal phases of NaYO₂ exhibit direct bandgaps of 5.6 eV and 5.4 eV, respectively, offering a physically realistic material platform to derive the semiconductor industry beyond the well-established diamond and GaN semiconducting materials. Next, we investigate the optical properties and reveal that both phases of NaYO₂ are transparent in the infrared and visible regions, thereby, these materials can be used as infrared window materials.