Impurity incorporation mechanism in GaN MOVPE: ab initio-based approach

Abstract

III-Nitride semiconductors are attractive materials for optoelectronic devices including LEDs and LDs. To enhance the device performances, it is important to prevent impurity incorporation during thin film growth. The knowledge of atomistic-scale phenomena is indispensable to prevent contamination of thin films. In the present work, we model elementary growth processes in GaN MOVPE such as (1) vapor phase reaction, (2) surface reaction and (3) solid-phase diffusion during epitaxy. In this presentation, we discuss incorporation mechanisms of carbon in GaN(0001) and (000-1) MOVPE, and of oxygen in vicinal GaN(10-10) MOVPE.