Original Article

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

School of Science, University of Science and Technology Liaoning, Anshan, 114051, P.R. China

^* e-mail: jwang@ustl.edu.cn

Received: 17 January 2024
Accepted: 2 April 2024
Published online: 30 April 2024

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.