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Dopant diffusion in Si, SiGe and Ge : TCAD model parameters determined with density functional theory

We used density functional theory (DFT) to calculate TCAD parameters to describe dopant diffusion in Si, SiGe and Ge. The dopant profile simulated in TCAD with calculated parameters is in good agreement with experiment. It is demonstrated that DFT could help to get unknown TCAD parameters and provide valuable insights on the parameter relations supporting experimental data.