【摘要】 超宽禁带半导体在发展电了器件的性能方面具有巨大潜力.本文利用密度泛函理论和精确的屏蔽杂化泛函计算了两种不同相的NaYO₂的电了和光学性质.电了结构计算结果表明,NaYO₂的单斜相和三方相都表现为直接带隙,大小分别5.6 eV和5.4 eV,超越了公认的金刚石和GaN半导体材料,为半导体行业提供了一个物理上现实的材料平台.研究了NaYO₂两相的光学性质,发现它们在红外和可见光区都是透明的.因此,NaYO₂可被用作红外窗口材料.更多还原

【Abstract】 Ultra-wide-bandgap semiconductors have tremendous potential to advance electronic devices, as device performance improves nonlinearly with increasing gap. In this work we employ densityfunctional theory with the accurate screened-hybrid functional to evaluate the electronic and optical properties of Na YO₂in two different phases. The electronic structure calculation results show that both monoclinic and trigonal phases of Na YO₂exhibit direct bandgaps of 5.6e V and 5.4 e V, respectively, offering a physically realistic material platform to derive the semiconductor industry beyond the well-established diamond and Ga N semiconducting materials. Next, we investigate the optical properties and reveal that both phases of Na YO₂are transparent in the infrared and visible regions, thereby, these materials can be used as infrared window materials.更多还原