Physical Review Letters · 1989 · 109 citations · 25 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsElectronic MaterialsSemiconductor MaterialsAb Initio MethodsDensity Functional TheoryHydrogen AtomSemiconductor DefectsSemiconductor InterfacesSemiconductor PhysicsHydrogen PassivationImpuritiesImpurity DefectsImpurity StatesInorganic SemiconductorsPseudopotentialsSilicon Electrical PropertiesVacancy-impurity Complexes
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.
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Neutralization of Shallow Acceptor Levels in Silicon by Atomic Hydrogen
J. I. Pánkové, David Carlson, J. E. Berkeyheiser et al. · Physical Review Letters · 1983 · 455 citations