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DFT analysis of the indium-antimony-vacancy cluster in silicon

Lookup NU author(s): Professor Jon Goss


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A cluster comprising of indium, antimony and a vacancy in silicon is analysed using the planewave pseudopotential technique. This cluster has a strong binding energy that inhibits indium diffusion after high temperature anneal cycles. Difficulties associated with the simulation of a vacancy using the supercell approach are initially highlighted. In comparison, the indium-antimony-vacancy cluster reveals stronger distortions and reduction in relaxation volume. The indium atom in the relaxed cluster shows nearly six-fold coordination whereas the antimony atom acquires four neighbours. Due to the low symmetry of the centre, in constrast to the isolated vacancy there is no propensity for a Jahn-Teller effect. It gives rise to two defect levels in the bandgap.

Publication metadata

Author(s): Desouza MM, Goss J

Publication type: Article

Publication status: Published

Journal: Diffusion and Defect Data. Pt A Defect and Diffusion Forum

Year: 2005

Volume: 245-246

Pages: 29-38

ISSN (print): 1012-0386

ISSN (electronic):

Publisher: Scitec Publications Ltd.