Modeling carbon coverage on polar GaN surfaces during MOVPE

Abstract

Carbon coverage on polar GaN surfaces during MOVPE were calculated by a theoretical model which incorporates configurational entropy. Generally, surface reconstruction with the lowest energy was explored by an ab initio-based approach. On the other hand, appearance probability of the other surfaces can be discussed by the model. Therefore, coverage of minor elements on the surfaces can be analyzed. In this research, influence of source gas ratio, total pressure, and carrier gas ratio of MOVPE conditions on the carbon coverage on the surfaces was revealed theoretically. Furthermore, orientation dependence of carbon coverage and its incorporation mechanism were discussed.