First-principles density-functional theory calculations reveal significantly different behavior between group-IIIA and IIIB delafossites CuMO(2). The group-IIIA delafossites have indirect band gaps with large differences between the direct and indirect band gaps. However, this difference is small for the group-IIIB delafossites: only 0.22 eV for CuScO(2) and it diminishes further for CuYO(2) and CuLaO(2). Also, whereas group IIIA prefers rhombohedral stacking, group IIIB stabilizes in hexagonal structures. We further find that CuScO(2) has the highest calculated fundamental band gap among all the delafossite oxides. In addition, CuLaO(2) is found to have a direct band gap. These differences are explained by the different atomic configurations between the group-IIIA and IIIB elements. Our understanding of these delafossites provides general guidance for proper selection of delafossites for suitable applications in optoelectronic devices.
- total-energy calculations
- augmented-wave method