New Methodology for First Principle Calculations of Electrical Levels for Radiation Induced Defects in Silicates
Final rept., 5 Mar 2002-5 Mar 2003
UNIVERSITY COLL LONDON (UNITED KINGDOM) DEPT OF PHYSICS AND ASTRONOMY
Pagination or Media Count:
This report results from a contract tasking University College London as follows The contractor shall develop a material simulation model and code. This model will be applied to study the geometric and electronic structure, stability and properties of defects in SiO2 dielectrics in semiconductor devices. Specifically, the contractor will deliver 1. A robust set of force-field. embedding potential pseudo potential, basis set, shell model that will a Reproduce faithfully the lattice parameters for alpha quartz and b Reproduce faithfully the dielectric constant for SiO2. 2. A set of calculations on important intrinsic defects including a The oxygen vacancy in and o charge states in both crystalline and amorphous SiO2 b atomic hydrogen in o and - charge states c Self-trapped hole in amorphous SiO2 model calculations for selected sites and d Self-trapped exciton in crystalline SiO2.
- Physical Chemistry
- Electrical and Electronic Equipment
- Computer Programming and Software