Abstract
Ab initio total-energy calculations indicate that the formation of a new defect complex, a vacancy surrounded by four arsenic atoms, is responsible for electrical deactivation and for structural changes seen in measurements of extended x-ray-absorption fine structure when heavily arsenic-doped silicon is annealed. The complex is energetically favored over both substitutional, isolated As in Si and substitutional configurations, and it is neutral and electrically inactive. The formation of such defects may be a widespread occurrence in silicon and in other semiconductors.
- Received 6 November 1987
DOI:https://doi.org/10.1103/PhysRevLett.61.1282
©1988 American Physical Society