University of Exeter

Structures of

Boron Interstitial Clusters


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BiX   (C1h symmetry)


Bs-Sii   (C3v symmetry)

Bi C1h BiX (left) is the ground-state structure of the boron interstitial defect in the negative charge state and Bs-Sii (right) the ground-state in the positive charge state. In the neutral charge state Bs-Sii is found to be 0.18 eV lower in energy in contradiction with experiment1 which finds the ground state to have C1h symmetry. Bi C3v

BsBiS   (in D3d form)


<0 0 1> B dimer

S defect The transient S defect (left) which converts into the stable Q defect (right) apon annealing of BI at around 250K2. The Q defect is electrically inactive and very stable. It doesn't anneal until approx 220C3. Q defect




The I2 defect The defect believed responsible for the I2 (or Y) photoluminescence centre and corresponding local modes (left). The lowest energy configuration of B2I3 is the six member ring configuration (right)4 although the properties of this stucture do not tally with any properties of an observed boron-interstitial cluster. The 6 member ring B2I3

1,  G.D. Watkins and J.R. Troxell.  Phys. Rev. Lett.   44, 593 (1980)

2,  A.K. Tipping and R.C. Newman.  Semicond. Sci. Technol.  2, 389 (1987)

3,  G.D. Watkins.   Phys. Rev. B.  12, 5824 (1975)

4,  X. Liu, W. Windl and M. Masqueleir.  Appl. Phys. Lett.  77, 2018 (2000)

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