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    Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory

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    Type
    Article
    Authors
    Wang, Hao
    Chroneos, Alexander I.
    Londos, Charalampos A.
    Sgourou, Efstratia N.
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563190
    
    Metadata
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    Abstract
    Hybrid density functional theory is used to gain insights into the interaction of intrinsic vacancies (V) and oxygen-vacancy pairs (VO, known as A-centres) with the dopants (D) germanium (Ge), tin (Sn), and lead (Pb) in silicon (Si). We determine the structures as well as binding and formation energies of the DVO and DV complexes. The results are discussed in terms of the density of states and in view of the potential of isovalent doping to control A-centres in Si. We argue that doping with Sn is the most efficient isovalent doping strategy to suppress A-centres by the formation of SnVO complexes, as these are charge neutral and strongly bound. © 2014 the Owner Societies.
    Citation
    Wang, H., Chroneos, A., Londos, C. A., Sgourou, E. N., & Schwingenschlögl, U. (2014). Doping strategies to control A-centres in silicon: insights from hybrid density functional theory. Physical Chemistry Chemical Physics, 16(18), 8487. doi:10.1039/c4cp00454j
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Physical Chemistry Chemical Physics
    DOI
    10.1039/c4cp00454j
    PubMed ID
    24667874
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4cp00454j
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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