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    Electronic structure models of phosphorus 0-doped silicon

    115969_9552_Electronic structure models of phosphorus 0-doped silicon.pdf (1.671Mb)
    Access Status
    Open access
    Authors
    Carter, Damien
    Warschkow, O.
    Marks, Nigel
    McKenzie, D.
    Date
    2009
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Carter, Damien and Warschkow, Oliver and Marks, Nigel and McKenzie, David. 2009. Electronic structure models of phosphorus 0-doped silicon. Physical Review B. 79: pp. 033204-1-033204-4.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.79.033204
    ISSN
    10980121
    Faculty
    Department of Applied Chemistry
    Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    Copyright © 2009 The American Physical Society

    URI
    http://hdl.handle.net/20.500.11937/4207
    Collection
    • Curtin Research Publications
    Abstract

    We report a density-functional theory treatment of phosphorus 0-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping 0-doping potentials in smaller systems are adequately captured using a uniform band alignment shift.

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