Research in Hydrogen Passivation of Defects and Impurities in Silicon: Final Report, 10 February 2000--10 March 2003;

The objective of the research under this contract is to perform systematic first-principles calculations on native defects and selected transition metal impurities in Si and their interactions with hydrogen. One goal is to gain insight into which defects need to be passivated and which ones do not, which defects are the most stable, and how interactions with H affect their electrical and opticalproperties. This work includes potential surface and electronic structure calculations, as well as real-time, constant-temperature, molecular dynamic simulations to test the thermal stability of various defects and monitor defect reactions and/or diffusion. Another goal is to predict the local vibrational modes, the binding and various activation energies of the most important H complexes, andother quantities that have been or can be measured experimentally. Further, theory itself needs to be continuously developed to allow more accurate predictions and the calculation of quantities that are beyond the reach of today's 'state-of-the-art.' The following issues are discussed in this report.