Retarded oxygen diffusion in heavily phosphorus-doped Czochralski silicon: experiments and first-principles calculations

J Phys Condens Matter. 2012 Dec 12;24(49):495802. doi: 10.1088/0953-8984/24/49/495802. Epub 2012 Nov 16.

Abstract

The effect of heavy phosphorus (P) doping on oxygen diffusion in Czochralski (Cz) silicon has been experimentally and theoretically investigated. It is experimentally found that the oxygen diffusion in heavily P-doped Cz silicon is retarded, with a diffusion activation energy which is ∼0.12 eV larger than that of its lightly P-doped counterpart. First-principles calculations suggest that the P-O complexes in the -P-Si-O-Si- configuration can form in heavily P-doped Cz silicon, leading to the trapping of interstitial oxygen (O(i)) atoms at the twelve equivalent second-nearest neighbors of the P atoms. Furthermore, the calculated increase of the oxygen diffusion activation energy, taking account of the trapping effect of such P-O complexes, is in accordance with the experimental result. This indicates that the retarded oxygen diffusion in the heavily P-doped Cz silicon can be ascribed to the trapping of O(i) atoms associated with the formation of the aforementioned P-O complexes.

Publication types

  • Research Support, Non-U.S. Gov't