Ab initio study of optical properties of the [0001] Ti-surface with a carbon layer coverage and of graphene with an extensive Ti coverage

Abstract

We used first-principles molecular dynamics at atmospheric pressure and 300 K to simulate a graphene layer, a titanium slab, the high coverage of the graphene layer with titanium, and the masking of the titanium surface with a carbon layer. The calculations were performed using the Quantum Espresso code with the GGA approximation. We then calculated the energy band structure and the optical absorption and reflectivity of the decorated surfaces. We found significant changes in these properties.