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    DFT Simulation of Electronic and Spin Properties of GeV– Color Center in Volume and Near-Surface of Nanodiamond for Temperature Sensor Applications

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    DFT.pdf
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    339.6Kb
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    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2021-12-04
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    Type
    Article
    Authors
    Pushkarchuk, A. L.
    Nizovtsev, A. P.
    Kilin, S. Ya
    Kuten, S. A.
    Pushkarchuk, V. A.
    Michels, Dominik L.
    Lyakhov, Dmitry cc
    Jelezko, F.
    KAUST Department
    Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
    Computer Science Program
    Visual Computing Center (VCC)
    Date
    2020-12-04
    Embargo End Date
    2021-12-04
    Submitted Date
    2020-06-23
    Permanent link to this record
    http://hdl.handle.net/10754/666355
    
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    Abstract
    Abstract: The “germanium-vacancy” (GeV) center in diamond can be used as Temperature Sensors. The idea of GeV-based thermometry is based on optical measurements of the spectral shift of the zero-phonon line and its spectral width as a function of temperature changes. At the same time optical characteristics of GeV center which is located near-surface could be modified by formation of defect states in the band gap based on surface impurities and dangling bonds. The electronic structure of the GeV center determines its optical properties. The goal of this study was to investigate comparatively the geometric characteristics and electronic structure of the GeV center in the volume and near-surface (100) of nanodiamond in cluster approximation. It was shown for the first time that formation of isolated dangling bond on the (100) diamond surface leads to formation of unoccupied state in the band gap in vicinity of 1 eV, which is located on the distance of 1.9 eV of conduction band edge. This state in the band gap may influence optical properties of GeV in diamond.
    Citation
    Pushkarchuk, A. L., Nizovtsev, A. P., Kilin, S. Y., Kuten, S. A., Pushkarchuk, V. A., Michels, D., … Jelezko, F. (2020). DFT Simulation of Electronic and Spin Properties of GeV– Color Center in Volume and Near-Surface of Nanodiamond for Temperature Sensor Applications. Semiconductors, 54(12), 1725–1727. doi:10.1134/s1063782620120325
    Sponsors
    The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.
    Publisher
    Pleiades Publishing Ltd
    Journal
    Semiconductors
    DOI
    10.1134/S1063782620120325
    Additional Links
    http://link.springer.com/10.1134/S1063782620120325
    ae974a485f413a2113503eed53cd6c53
    10.1134/S1063782620120325
    Scopus Count
    Collections
    Articles; Computer Science Program; Visual Computing Center (VCC); Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

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