G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of CiCs defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established. Publisher statement: Copyright 2014 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Wang, H. , Chroneos, A. , Londos, C.A. , Sgourou, E.N. and Schwingenschlögl, U. (2014) G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach. Journal of Applied Physics, volume 115 (Article number 183509) and may be found at http://scitation.aip.org/content/aip/journal/jap/115/18/10.1063/1.4875658