Electronic and Optical Properties of Hydrogen-Terminated Diamond Doped by Molybdenum Oxide: A Density Functional Theory Study

In this work we investigate the surface transfer doping process induced between a hydrogen-terminated (100) diamond and a metal oxide MoO
₃
, using the Density Functional Theory (DFT) method. Using DFT, we have calculated the electronic and optical properties of the hydrogen-terminated diamond and established a link between the underlying electronic structure and the charge transfer between the oxide materials and the hydrogen-terminated diamond. Our results show that the metal oxide 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 acts as a p-type doping material for the diamond.