Local vibrational modes of N2−O n defects in Cz-Silicon
- 60 Downloads
In this paper we investigate N2−O n defect complexes in Czochralski silicon (Cz-Si) by means of local density functional theory. We consider the N2O and the N2O2 defect and determine their structural, electronic and vibrational properties. The calculated local vibrational modes of the N2O defect are in good agreement with the experiment. Furthermore the calculated binding energy matches very well with the experimental estimate. Motivated by recent experimental work, where several new absorption lines in IR absorbance spectra were observed, we present first principle studies on the ground state configuration, binding energy and local vibrational modes of the N2O2 defect and make a tentative assignment to the experimentally observed lines at 1018 and 810 cm−1.
KeywordsBinding Energy Isotopic Shift Defect Complex Diamond Lattice Calculated Binding Energy
One of the authors (S.Ö.) would like to thank the Swedish National Infrastructure for Computing (SNIC) and The Swedish Research Council for financial support. Furthermore N.F. and R.J. are grateful to the CADRES Consortium.
- 11.M.J.P. Musgrave, J.A. Pople, Proc. R. Soc. 268, 474 (1962)Google Scholar