Electronic structure of copper, silver, and gold impurities in silicon

Journal Article · Mon Jul 15 00:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.934· OSTI ID:5625103

Fazzio, A; Caldas, M J; Zunger, A

The electronic structure of Cu, Ag, and Au impurities in silicon is studied self-consistently using the quasiband crystal-field Green's-function method. We find that a substitutional model results in a two-level (acceptor and donor), three-charge-state (A/sup +/, A/sup 0/, and A/sup -/) system, which suggests that these defects are amphoteric. Our results show that these substitutional impurities form e-type and t/sub 2/-type crystal-field resonances (CFR) near the center of the valence band and a dangling-bond hybrid (DBH) t/sub 2/ level in the gap. The e/sup CFR/ and t/sub 2//sup CFR/ states are fully occupied and represent the perturbed and hybridized impurity atomic orbitals (not simply a ''d/sup 10/'' configuration). They are magnetically and electrically inactive but are predicted to be optically active in the uv, producing both impurity-bound core excitons as well as localized-to-itinerant

• Research Organization: Solar Energy Research Institute, Golden, Colorado 80401
• OSTI ID: 5625103
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 32:2
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COPPER
ELECTRONIC STRUCTURE
GOLD
SILICON
COLOR CENTERS
IMPURITIES
SILVER
CRYSTAL FIELD
DIFFUSION
GREEN FUNCTION
RESONANCE
SEMICONDUCTOR MATERIALS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELEMENTS
FUNCTIONS
MATERIALS
METALS
POINT DEFECTS
SEMIMETALS
TRANSITION ELEMENTS
VACANCIES
360603* - Materials- Properties