Si-P-H complexes in crystal silicon: A theoretical study
- 15 June 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (17) , 12630-12632
- https://doi.org/10.1103/physrevb.39.12630
Abstract
Complexes formed by silicon, hydrogen, and phosphorus atoms in crystalline silicon have been studied by an ab initio Hartree-Fock method in a cluster approach. Three hydrogen equilibrium sites have been obtained, with quite different passivation efficiencies. An estimate of the bending- and stretching-mode energies of the hydrogen atom is obtained by an analysis of the cluster normal modes. Finally, an additional local minimum in boron-doped silicon is reported.Keywords
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