Gradient corrected density functional calculations were used to examine the interaction of B and F in crystalline Si. The formation of a stable B-Si-F (Bs–Sii–Fi) complex was determined in which the B and F atoms were indirectly connected through a Si interstitial, while the direct B–F bonding interaction was likely to be insignificant. Depending on dissociation reactions, the binding energy of the Bs–Sii–Fi complex was predicted to be 1.82–1.91eV relative to the corresponding products in the neutral state. The atomic structure and bonding mechanism of Bs–Sii–Fi were also shown and the potential role of Bs–Sii–Fi formation in B transient enhanced diffusion suppression and deactivation was considered.

Prediction of B–Sii–F Complex Formation and Its Role in B Transient Enhanced Diffusion Suppression and Deactivation. S.A.Harrison, T.F.Edgar, G.S.Hwang: Journal of Applied Physics, 2007, 101[6], 066102