Structure and properties of hydrogen-impurity pairs in elemental semiconductors

A variety of experiments have revealed several puzzling properties of hydrogen-impurity pairs. For example, H atoms passivate the electrical activity of some impurities, whereas they induce electrical activity in others; they appear to tunnel around some impurities but not around others. We report first-principles pseudopotential-density-functional calculations for several hydrogen-impurity complexes and unravel the origins and intricacies of the rich behavior of H bound to different substitutional impurities in Si and Ge. © 1989 The American Physical Society.