Influence of different terminations on the surface properties of rare earth sesquioxides: First-principle calculations

Abstract

Rare earth sesquioxide (R2O3) have attracted significant attention because of their stable surface and operable optical properties. In this paper, we comprehensively analyze the surface and optical properties of five rare earth sesquioxides (R2O3, where R=Sc, Y, La, Sm, Dy) using the first-principles method. The obtained results are consistent with other theoretical and experimental values. It is observed that the R terminated surfaces of R2O3 exhibits the lowest work function while the mixed atom terminations have the lowest surface energy, indicating their potential as electron emission materials. Additionally, calculations of optical properties reveal that R2O3 exhibits high reflectivity and optical absorption in the far ultraviolet region. Notably, Y2O3 demonstrates a remarkable 95% reflectivity in the far ultraviolet region, highlighting the immense potential of R2O3 in designing and applying optical devices. The theoretical calculation data in this paper provide a theoretical basis for related experiments.