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Electronic Structure of Vacancy-Phosphorus Impurity Complexes in Silicon

Published online by Cambridge University Press:  25 February 2011

Hongqi Xu and
U. Lindefelt
Hongqi Xu
Affiliation:
Department of Theoretical Physics, University of Lund, Sölvegatan 14A, S-223 62 Lund, Sweden
U. Lindefelt
Affiliation:
Asea Brown Boveri Corporate Research, S-72l 78 Västerås, Sweden
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Abstract

We present a systematic theoretical investigation on four vacancy-phosphorus impurity complexes in silicon, i.e., a vacancy with one through four phosphorus impurities on the nearest neighbour sites of the vacancy, using a semi-empirical self-consistent tight-binding theory. The calculations are based on the Lanczos-Haydock recursion Green’s function method. The predicted energy levels in the band gap for the five cases, the isolated Si vacancy and the four complexes, show a remarkable regularity. We shed light on this regularity by relating it to the localization of the wavefunctions on the Si and P atoms surrounding the vacancy. We compare our results with experimental work.

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