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ELECTRONIC STATES OF SUBSTITUTIONAL AND INTERSTITIAL GROUP-IB IMPURITIES IN SILICON

WU JI-AN

ELECTRONIC STATES OF SUBSTITUTIONAL AND INTERSTITIAL GROUP-IB IMPURITIES IN SILICON

WU JI-AN
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  • Received Date:  07 September 1987
  • Published Online:  06 July 2005

ELECTRONIC STATES OF SUBSTITUTIONAL AND INTERSTITIAL GROUP-IB IMPURITIES IN SILICON

  • 1. 中国科学院半导体研究所

Abstract: The single-particle electronic states of group-IB impurities, Cu, Ag and Au, in silicon are calculated by use of the self-consistent field scattered-wave Xα method. The clusters XSi4Si'12 and XSi10Si'16, which have been used in some pioneer works and in our earlier successfully treatments of the 4d transition-metal impurities in silicon, are taken to simulate the silicon crystals locally perturbed by substitutional and tetrahedral interstitial group-IB impurities X, respectively. We find that the substitutional impurities introduce a t2 type level in the band gap. This state is by no means (d-lik, but rather mostly dangling bond-like on the silicon neighbors. The interstitial impurities introduce an a1 type level in the gap. In the case of Si:Au, this state is close to the bottom of conduction band and is rather delocalized. In addition, a hyperdeep s-like level just below the bottom of the valence band is obtained. The trends in the electronic properties of group-IB impurities in silicon have been discussed also.

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