2022/02/11 by Wen‐Yi Tong, Tong, Wen-Yi, Éric Bousquet +5
Engineering · Materials Science · #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices
paper · pdf · doi:10.48550/arxiv.2202.05545
openalex publication_date 2022/02/11 · openalex created_date 2022/04/03 · openalex updated_date 2026/07/28
Epitaxial SrTiO3 (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 × 2) reconstructed Si surface with rows of Si dimers, the final STO/Sr/Si stack exhibits 1 ML Sr coverage and a (1 × 1) Si surface without dimer. Using first-principles density functional theory calculations, we investigate how the interface evolves from 1/2 ML to 1 ML Sr coverage, concluding that the latter is indeed most stable and that the reconstruction of the interface takes place during the early stage of the layer-by-layer deposition. Going further, we determine the band alignment of the final stable interface and assess its potential interest as photocathode for water reduction.