Electronic Structure of Grain Boundaries and Interfaces in Polycrystalline Zinc Oxide.

Abstract

Preliminary theoretical model for the electronic structure of grain boundaries and interfaces in polycrystalline ZnO have been constructed on the basis of self-consistent-field-X-alpha scattered-wave (SCF-X alpha-SW) cluster molecular-orbital calculations. The disposition and character of the interface states, relative to the valence and conduction bands of the otherwise perfect crystalline material, have been studied for clusters representing coordinatively unsaturated Zn surface sites and molecular O2 chemisorption thereon. The possible effects of the resulting interface states on electron transport at grain boundaries in ZnO varistors have been addressed.

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Document Details

Document Type
Technical Report
Publication Date
Nov 18, 1981
Accession Number
ADA107864

Entities

People

  • Harry L Tuller
  • Keith H. Johnson
  • M. H. Sukkar

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Gaps
  • Band Structures
  • Conduction Bands
  • Electrons
  • Energy Bands
  • Energy Levels
  • Engineering
  • Fermi Levels
  • Grain Boundaries
  • Massachusetts
  • Materials
  • Materials Science
  • Military Research
  • Solid State Physics
  • United States
  • Valence Bands

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Space