Paper Title:
DFT Analysis of the Indium-Antimony-Vacancy Cluster in Silicon
  Abstract

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.

  Info
Periodical
Defect and Diffusion Forum (Volumes 245-246)
Edited by
David J. Fisher
Pages
29-38
DOI
10.4028/www.scientific.net/DDF.245-246.29
Citation
M.M. D. Souza, J. P. Goss, "DFT Analysis of the Indium-Antimony-Vacancy Cluster in Silicon", Defect and Diffusion Forum, Vols. 245-246, pp. 29-38, 2005
Online since
October 2005
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Price
$32.00
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