Theoretical studies of interstitial boron defects in silicon

Mikko Hakala*, M. J. Puska, R. M. Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)


We employ pseudopotential plane-wave calculations to study the interstitial B in Si in different ionic configurations and charge states. For all charge states the ground state is a B-Si pair in which the B atom is close to a substitutional site and the Si atom in a nearby tetrahedral position. The defect has negative-U property and exhibits a symmetry-lowering distortion. We also report several metastable configurations which are close in formation energy. The relation of the defects to B diffusion is discussed.

Original languageEnglish
Pages (from-to)268-270
Number of pages3
JournalPhysica B: Condensed Matter
Publication statusPublished - 15 Dec 1999
MoE publication typeA1 Journal article-refereed


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