Ab initio-Based Approach to Crystal Growth: Chemical Potential Analysis

Computer-aided calculations for crystal growth in the area of semiconductor materials are presented from the viewpoint of an ab initio-based approach. Reliable predictions can now be made for a wide range of problems in the field of semiconductor crystal growth, such as surface reconstructions, adsorption-desorption, and migration behavior of atomic and molecular species as functions of growth conditions, by employing chemical potential analysis in ab initio calculations. The availability of chemical potential analysis is examined by investigating surface phase diagrams and growth processes on the reconstructed surfaces for prototypical semiconductors, including GaAs, InAs on GaAs, GaN, and InGaN on GaN with the aid of Monte Carlo simulations. An overview of these issues is provided and the latest achievements are presented to illustrate the capability of the ab initio-based approach by directly comparing with experimental results under realistic growth conditions, such as growth temperature and gas pressure. The successful applications in crystal growth lead to future prospects in the ab initio-based approach to the materials' design and consequently great advances in crystal growth for various materials, including nanomaterials.