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Ab initio calculations of oxide deposition on 3,5 semiconductors


EMSL Project ID
2494

Abstract

We propose to use pseudopotential plane wave methods as implemented in NWChem to study the properties of oxide deposition on GaAs and InAs semiconductors. NWChem calculations will be used to optimize the semiconctor surfaces with adsorped oxygen to provide estimates for the energetics of adsorption. In addition, to aid in the interpretation of STM images, theoretical STM images will be generated by assuming a low bias limit approximation where the tunneling current at a particular distance over a surface site is approimated by isodensity surfaces of the orbitals near the Fermi-level.

Project Details

Project type
Exploratory Research
Start Date
2002-03-25
End Date
2003-04-14
Status
Closed

Team

Principal Investigator

Jonathan Sexton
Institution
University of California, San Diego

Team Members

Edoardo Apra
Institution
Environmental Molecular Sciences Laboratory

Eric Bylaska
Institution
Pacific Northwest National Laboratory