First principles study of the diffusion of oxygen vacancies in Ga2O3

Abstract

Using Density Functional Theory we have investigated the migration of oxygen vacancies and hydrogen impurities in the oxide β-Ga2O3. For our studies we used the Nudged Elastic Band (NEB) method in order to determine the Minimum Energy Paths (MEP) and the migration barriers. Neutral and doubly charged oxygen vacancies are considered to be the most common intrinsic defects in Ga2O3. In addition, hydrogen is a common background impurity. Our results indicate that these defects are mobile at growth temperatures.