Abstract
Ab initio all-electron Hartree-Fock calculations within the molecular-cluster model are performed to analyze the role of N impurities, both isolated and complex, in type-IV semiconductors. The results are used to investigate the structural and electronic properties. For isolated impurities the N atom distorts in the 〈111〉 direction towards a vacancy leading to a final local symmetry. The N atom forms bonds with the host atoms and leaves an unoccupied N lone pair. For both N atoms tend to form similar bonds and move away from each other in the 〈111〉 direction without N-N bond formation. For the case of , localized N-N hole states are obtained. A detailed picture at the orbital level is given. These achievements should also be important for amorphous hydrogenated semiconductors.
- Received 21 June 1993
DOI:https://doi.org/10.1103/PhysRevB.48.17806
©1993 American Physical Society