• XXVIII INTERNATIONAL SYMPOSIUM “NANOSTRUCTURES: PHYSICS AND TECHNOLOGY”, MINSK, REPUBLIC OF BELARUS, SEPTEMBER, 2020. SPIN RELATED PHENOMENA IN NANOSTRUCTURES
  • Published:

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

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.

This is a preview of subscription content, log in to check access.

Fig. 1.
Fig. 2.

REFERENCES

  1. 1

    P. Siyushev et al., Phys. Rev. B 96, 081201(R) (2017).

  2. 2

    J.-W. Fan et al., ACS Photon. 5, 765 (2018).

    Article  Google Scholar 

  3. 3

    S. Blakley et al., ACS Photon. 6, 1690 (2019).

    Article  Google Scholar 

  4. 4

    Y. Pan et al., Appl. Sci. 9, 5471 (2019).

    Article  Google Scholar 

  5. 5

    V. A. Pushkarchuk et al., Int. J. Nanosci. 18, 1940012 (2019)

    Article  Google Scholar 

  6. 6

    F. Neese, Wiley Interdiscipl. Rev.: Comput. Mol. Sci. 2, 73 (2012).

    Google Scholar 

  7. 7

    A. Komarovskikh et al., Diamond Relat. Mater. 76, 86 (2017).

    ADS  Article  Google Scholar 

Download references

Funding

The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.

Author information

Affiliations

Authors

Corresponding authors

Correspondence to A. L. Pushkarchuk or A. P. Nizovtsev or S. Ya. Kilin or S. A. Kuten or V. A. Pushkarchuk or D. Michels or D. Lyakhov or F. Jelezko.

Ethics declarations

The authors declare that they have no conflicts of interest.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Pushkarchuk, A.L., Nizovtsev, A.P., Kilin, S.Y. et al. DFT Simulation of Electronic and Spin Properties of GeV Color Center in Volume and Near-Surface of Nanodiamond for Temperature Sensor Applications. Semiconductors 54, 1725–1727 (2020). https://doi.org/10.1134/S1063782620120325

Download citation

Keywords:

  • germanium-vacancy (GeV) color center
  • nanodiamond
  • electronic structure
  • surface states
  • dangling bonds
  • density functional theory