Vacancies and {V,Hn} complexes in Si: Stable structures, relative stability, and diffusion properties

M. A. Roberson, S. K. Estreicher, L. Korpas, J. W. Corbett

Research output: Contribution to journalConference articlepeer-review

Abstract

The equilibrium configurations of the neutral vacancy in Si and of the {V,Hn} complexes with n = 1,...,4 are calculated. The geometries and structures agree with earlier descriptions. The barrier for diffusion of the neutral vacancy is obtained at various levels of theory, from `approximate ab-initio' Hartree-Fock (HF) to large basis set ab-initio HF followed by post-HF corrections in electron correlation (MP2). We also investigate the diffusion mechanism and barrier for the {V,H}0 pair. Preliminary results show that this pair is likely to be mobile, while vacancies containing more than one H are not. Some consequences of the mobility of the {V,H}0 pair related to the observed enhanced diffusion of hydrogen in polycrystalline Si are discussed.

Original languageEnglish
Pages (from-to)1227-1232
Number of pages6
JournalMaterials Science Forum
Volume143-4
Issue numberpt 2
StatePublished - 1994
EventProceedings of the 17th International Conference on Defects in Semiconductors. Part 1 (of 3) - Gmunden, Austria
Duration: Jul 18 1993Jul 23 1993

Fingerprint Dive into the research topics of 'Vacancies and {V,H<sub>n</sub>} complexes in Si: Stable structures, relative stability, and diffusion properties'. Together they form a unique fingerprint.

Cite this