Recent progress in computer-aided materials design for compound semiconductors

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Abstract
Recent progress in computational materials science in the area of semiconductor materials is reviewed. Reliable predictions can now be made for a wide range of problems, such as band structure and structural and thermodynamic properties of various compound semiconductors, using electronic theories such as the pseudopotential method. Further applications are examined by investigating the behavior of various atomic species in semiconductors, including the stability and band structure of heterostructures, superlattices, lattice defects, alloy systems, and surface‐related properties such as surface reconstruction, surface passivation, and adatom migration during thin film growth. The empirical interatomic potentials, pseudopotential, and stochastic Monte Carlo methods are used. An overview of these issues is provided and the latest achievements are presented to illustrate the capability of the theoretical‐computational approach by comparing experimental results. The constituents of the semiconductors that are most applicable to electronic and optical devices, mainly group‐II, ‐III, ‐IV, ‐V, and ‐VI elements, are focused on. These successful applications of the theoretical‐computational approach lead to future prospects for the computer‐aided materials design for semiconductors introduced as ‘‘bond engineering.’’