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Density Functional Theory Simulations of High-k Oxides on III-V Semiconductors

  • Evgueni A. Chagarov
  • Andrew C. Kummel
Chapter

Abstract

A comprehensive overview of density functional theory simulations of high-k oxide/III-V semiconductor interfaces is presented. The methodologies of realistic amorphous high-k oxide generation by hybrid classical-DFT molecular dynamics are compared. The simulation techniques, oxide/semiconductor model designs and rules for formation of unpinned high-k oxide/semiconductor interfaces are discussed. The density-functional theory molecular dynamics simulations of a-Al2O3/InGaAs and a-Al2O3/InAlAs/InGaAs stacks are presented and analyzed.

Keywords

Atomic Layer Deposition Classical Molecular Dynamic Amorphous Oxide Semiconductor Substrate Geometry Relaxation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Department of Chemistry and BiochemistryUniversity of CaliforniaSan Diego, La JollaUSA

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