Annealing of vacancy complexes in P-doped silicon M.G. Ganchenkova a, * , V.A. Borodin b , R.M. Nieminen a a Helsinki University of Technology, P.O. Box 1100, Helsinki 02015, Espoo, Finland b RRC Kurchatov Institute, 123182 Moscow, Russia Abstract In this paper we discuss possible mechanisms of PV and V 2 annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P–V and V–V pairs at different separations (from one to three inter- atomic bonds between complex constituents) and in different charge states. The mobility and interaction of vacancies and vacancy complexes is simulated by LKMC with event probabilities calculated based on the energies from ab initio calculations. Ó 2004 Elsevier B.V. All rights reserved. PACS: 61.50.Ah; 61.72.Cc; 61.72.Ji; 61.72.Tt Keywords: Divacancy; E-center; Phosphorus; Silicon; Annealing; Density functional theory; Monte-Carlo simulation 1. Introduction Silicon processing in microelectronic technolo- gies often includes intermediate steps (e.g., ion irradiation and high-temperature annealing) that introduce high concentrations of intrinsic point defects – vacancies and self-interstitial atoms. The decomposition of introduced defects involves a competition between annihilation (via direct recombination or loss at defect sinks) and forma- tion of various defect complexes either by cluster- ing of similar defects, or by capture of mobile defects at various traps, such as e.g. solute atoms in doped Si samples. The resulting complexes can have quite high-binding energies, which makes them stable against thermal dissociation. Thus, a vacancy pair (divacancy, V 2 ) has binding energy that exceeds 1.6 eV [1]. In phosphorus doped sili- con vacancies can be efficiently captured by phos- phorus atoms and form small mixed complexes, where the best documented one is a phosphorus– vacancy (PV) pair, often referred to as the E-center. The stability of vacancy-based complexes de- pends on the annealing temperature. Experimental data obtained via different techniques such as infrared spectroscopy (IR), deep-level transient spectroscopy (DLTS) and positron annihilation 0168-583X/$ - see front matter Ó 2004 Elsevier B.V. All rights reserved. doi:10.1016/j.nimb.2004.10.047 * Corresponding author. Tel.: +358 9 451 3138; fax +358 9 451 3116. E-mail address: mgc@fyslab.hut.fi (M.G. Ganchenkova). Nuclear Instruments and Methods in Physics Research B 228 (2005) 218–225 www.elsevier.com/locate/nimb