Theory of defects in semiconductors: Recent developments and challenges

An overview of the present most utilized methodology, the recent developments and the present and future challenges about the defects in semiconducting silicon was presented. The first-principles theoretical studies of defects and impurities in semiconductors were capable of predicting many measurable quantities such as geometrical configurations in the stable and metastable states and binding and activation energies. The most commonly used method employed density functional theory and molecular dynamics simulations in periodic supercells. The methodology was applicable to a wide range of materials with reasonably large gaps including the defects in the bulk of insulators or semiconductors, molecules, surfaces and nanostructures.