Dopant Segregation at Semiconductor Grain Boundaries through Cooperative Chemical Rebonding
- Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Recent theoretical work found that isolated As impurities in Ge grain boundaries exhibit minimal binding, leading to the suggestion that the observed segregation is likely to occur at defects and steps. We report {ital ab}{ital initio} calculations for As in Si and show that segregation is possible at defect-free boundaries through the cooperative incorporation of As in {ital threefold}-{ital coordinated} configurations: As dimers, or {ital ordered} {ital chains} of either As atoms or As dimers along the grain boundary dislocation cores. Finally, we find that As segregation may drive structural transformations of certain grain boundaries. {copyright} {ital 1996 The American Physical Society.}
- Research Organization:
- Oak Ridge National Laboratory
- DOE Contract Number:
- AC05-96OR22464
- OSTI ID:
- 286986
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 7 Vol. 77; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
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