Photoemission and density functional theory study of Ge(100): Clean surface and Yb-induced (2×4) reconstruction

Clean and metal-adsorbed (100) surfaces of group-IV semiconductors, such as Si and Ge, often exhibit electronically and structurally similar reconstructions. However, the fundamental bulk properties of group-IV materials can have an impact on particular features of such systems, which are related, e.g., to final-state relaxation in photoemission and thus determine their spectral line shape. Here we have studied Yb/Ge(100)(2 × 4) reconstruction as well as clean Ge(100) surface by high-resolution photoelectron spectroscopy and ab initio calculations. An atomic geometry of both surfaces is thoroughly investigated. A detailed analysis of Ge 3d core-level photoemission, atomic origins of surface-shifted components, and final-state screening effects is presented. In particular, it is demonstrated that the core-hole screening plays an essential role in Ge 3d measurements, and that its amount in the complete screening model correlates well with the core-level binding energy of respective Ge atoms in the initial state. The results are discussed in the proper context of related reconstructions on Si(100).