Theory of Electronic States and Formation Energies of Defect Complexes, Interstitial Defects and Crystal Growth in Semiconductors.

摘要

Briefly summarized is all the work that has been performed in this final report. The major accomplishments were (i) the determination of trends in defect concentration in III-V and II-VI semiconductors, and (ii) the development and deployment of a novel quantum molecular dynamics method which is far faster and can handle larger systems than any competing method. These topics will be marked with a **** to indicate their importance. The topics are: (1) Deep electronic levels of large chalcogenide defect complexes in Si, (2) Atomic forces from electronic energies via the Hellmann-Feynman theorem with application to semiconductor (110) surface relaxation, (3) Theoretical modeling of solid hydrogen halides under pressure, (4) An abitio self-consistent tight-binding model for semiconductors, (5) The prediction of near edge structure in electron energy loss experiments using the ab-initio model of section (4), ****(6) The prediction of equilibrium defect concentrations in II-VI and III-V semiconductor materials, and ****(7) An efficient method for performing quantum molecular dynamics calculation in covalent systems. Keywords: Electronic states, Semiconductors, Energy. (cp)