Simulations of Surface Transfer Doping of Hydrogenated Diamond by MoO₃ metal oxide

Abstract

In this work we investigate the surface transfer doping effect induced between hydrogen terminated diamond and MoO3. We simulated the interface of (100) MoO3 surface and hydrogen terminated (100) diamond surface using fist principle methods such as Density Functional Theory (DFT). DFT simulation allowed us to calculate the band structure and charge transfer between the MoO3 and the diamond materials. Analysis of the band structures and density of states shows that the MoO3 is an electron acceptor and injects holes into the diamond structure.