Papers by Keyword: Metal Gettering

Abstract: The lowest energetic configurations of metal impurities in 4^th row (Sc - Zn), 5^th row (Y - Cd) and 6^th row (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metal M_i with the substitutional dopant D_s were obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.