Progress in Modeling Compound Semiconductor Epitaxy: Unintentional Doping in GaN MOVPE

To improve the properties of semiconductors, it is necessary to construct an integrated crystal growth model that covers all elementary processes of metal-organic vapor phase epitaxy (MOVPE). Although there are several theoretical models that can reproduce any elemental growth process, they are inadequate for controlling semiconductor epitaxy: the elementary processes of (1) the vapor phase reaction, (2) the surface reaction, and (3) incorporation are entangled with each other. That is, sequential analyses of elementary growth processes from upstream (1) to downstream (3) are indispensable for an understanding of the entire process of MOVPE. In this Review, the recent progress of theoretical models based on calculations from first-principles calculations are summarized. The possibility of predicting carbon concentrations in GaN grown by MOVPE are explored as an example. The results of calculations using a model that integrates (1) → (2) → (3) reproduce the experimental tendencies of carbon incorporation. Calculations show that the contribution of each elementary growth process to a change in carbon concentration can be discussed separately, but the relationship between the input parameters and the resulting outputs can only be determined through experiment. Although this examination explores a special case, the development of a precise integrated crystal growth model would greatly contribute to innovation in semiconductor manufacturing.