Transition-Metal Impurities in Semiconductors and Heterojunction Band Lineups

Abstract
The empirical rule connecting transition-metal levels in semiconductors with band-edge offsets at semiconductor heterojunctions is theoretically justified by a complete Green's-function calculation. It is shown from a detailed analysis that the transition-metal levels are effectively pinned to the average dangling-bond energy, the latter being at the same time interpreted as the charge neutrality level which controls the band-edge offset of a heterojunction.