Ab-Initio Calculations of the Energetics and Kinetics of Defects and Impurities in Silicon

Abstract

In this paper, we discuss concepts and examples of ab-initio calculations to understand the energetics and kinetics of defects and impurities in silicon. We focus on how to determine equilibrium distributions and diffusion and reaction constants,where modern methods such as the nudged elastic band method in combination with density-functional theory allow a systematic and reliable search for the minimum-energy migration paths and barriers. Since calculations especially for Si self-diffusion give sometimes controversial results when compared to experiments, we also discuss their validity and possible improved theoretical approaches in order to enhance the predictive power of ab-initio calculations.