Theory of hydrogen diffusion and reactions in crystalline silicon

In recent years, the behavior of hydrogen in crystalline silicon has been the object of intense experimental interest, but understanding has been limited by the absence of reliable theoretical calculations. Here we use state-of-the-art techniques to investigate systematically the properties of H in Si: stable configurations, migration paths, charge-state effects, cooperative interactions, etc. The calculations are based on local-density-functional theory, using ab initio pseudopotentials, in a supercell geometry. The results are used to scrutinize and supplement existing understanding of the observed phenomena. A novel mechanism for H-induced damage is proposed. © 1988 The American Physical Society.