Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO2 - A first-principles study
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2021-07-06 |
| Journal | Chinese Journal of Chemical Physics |
| Authors | Nisar Muhammad, M. U. Muzaffar, Huimin Li, Zejun Ding |
| Institutions | University of Science and Technology of China, Hefei National Center for Physical Sciences at Nanoscale |
| Citations | 3 |
Abstract
Section titled āAbstractāUltra-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.