Mechanisms of arsenic clustering in silicon

A model of arsenic clustering in silicon is proposed and analyzed. The main feature of the proposed model is the assumption that negatively charged arsenic complexes play a dominant role in the clustering process. To confirm this assumption, electron density and concentration of impurity atoms incorporated into the clusters are calculated as functions of the total arsenic concentration at a temperature of 1050 degrees C. A number of the negatively charged clusters incorporating a point defect and one or more arsenic atoms (DAs1)(-), (DAs1)(2-), (DAs2)(-), (DAs2)(2-), (DAs3)(-), (DAs3)(2-), (DAs4)(-), and (DAs4)(2-) are investigated. It is shown that for the doubly negatively charged clusters or for clusters incorporating more than one arsenic atom the electron density reaches a maximum value and then monotonically and slowly decreases as total arsenic concentration increases. In the case of cluster (DAs2)(2-), the calculated electron density agrees well with the experimental data. Agreement with the experiment confirms the conclusion that two arsenic atoms participate in the cluster formation. Among all present models, the proposed model of clustering by formation of (DAs2)(2-) gives the best fit to the experimental data and can be used in simulation of high concentration arsenic diffusion.