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.