First Principle Simulations of Electronic and Optical Properties of a Hydrogen Terminated Diamond Doped by a Molybdenum Oxide Molecule

In this work we investigate the surface transfer doping process induced between a hydrogen-terminated (100) diamond and a metal oxide MoO3, using the Density Functional Theory (DFT) method. DFT allows us to calculate the electronic and optical properties of the hydrogen-terminated diamond (H-diamond) and establish a link between the underlying electronic structure and the charge transfer between the oxide materials and the H-diamond. Our results show that the metal oxide molecule can be described as an electron acceptor and extracts the electrons from the diamond creating 2D hole gas in the diamond surface. Hence, this metal oxide molecule acts as a p-type doping material for the diamond.