Electronic structure of hydrogen-based impurity complexes in crystalline germanium

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Abstract
Hydrogen in association with other impurities (C, Si, or O) in pure crystalline germanium forms electrically active, shallow carrier centers. The charge states in the vicinity of these centers are studied in a Bethe-cluster approach with a minimal basis. The important electron-electron repulsion in the neighborhood of the H site is included. The observed charge states, both for acceptors (C and Si) and donors (O) are associated with double occupation of the H-site orbital. Physical mechanisms favoring double occupancy are discussed. Results are compatible with the systematics of the observed results.