New Methodology for First Principle Calculations of Electrical Levels for Radiation Induced Defects in Silicates

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Feb 22, 2005
Accession Number
ADA445325

Entities

People

  • A. Taga
  • Alexander L. Shluger
  • Peter V. Sushko

Organizations

  • University College London

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Amorphous Materials
  • Atomic Charge
  • Atomic Structure
  • Band Gaps
  • Computational Science
  • Crystal Lattices
  • Density Functional Theory
  • Dielectric Permittivity
  • Dielectrics
  • Electron Density
  • Elements
  • Energy Bands
  • First Principles Calculations
  • Materials
  • Optical Properties
  • Radiation

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene