Electronic, optical, and surface properties of PtSi thin films

We report a theoretical and experimental study of thin Pt silicide films. Employing density-functional theory, we investigate the electronic structure, bonding, and optical properties of PtSi and Pt2Si. Additionally, we calculate surface energies for various orientations and terminations of PtSi surfaces. Our results suggest that thermodynamics may play a role in the silicide formation. The complex dielectric function determined by spectroscopic ellipsometry exhibits non-Drude behavior and shows peaks, which are identified with interband transitions in the 5d manifold of platinum and compared with theory.