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Fizika i Tekhnika Poluprovodnikov, 2020, Volume 54, Issue 12, Page 1402 (Mi phts6701)  
NANOSTRUCTURES : PHYSICS AND TECHNOLOGY 28th International Symposium (Minsk, Republic of Belarus, September, 2020)
Spin Related Phenomena in Nanostructures

DFT Simulation of electronic and spin properties of GeV$^-$ color center in volume and near-surface of nanodiamond for Temperature Sensor applications

A. L. Pushkarchukab, A. P. Nizovtsevbc, S. Ya. Kilinb, S. A. Kutend, V. A. Pushkarchuke, D. Michelsf, D. Lyakhovf, F. Jelezkog

a Institute of Physical-Organic Chemistry, National Academy of Sciences of Belarus, 220072 Minsk, Belarus
b Institute of Physics, National Academy of Sciences of Belarus, 220072 Minsk, Belarus
c National Research Nuclear University ``MEPhI'', 115409 Moscow, Russia
d Institute for Nuclear Problems, Belarusian State University, 220030 Minsk, Belarus
e Belarusian State University of Informatics and Radioelectronics, 220013 Minsk, Belarus
f Computer, Electrical and Mathematical Science and Engineering Division, 4700 King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
g Institute for Quantum Optics, Ulm University, 89069 Ulm, Germany
Full-text PDF (32 kB)
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.
Keywords: germanium-vacancy (GeV) color center, nanodiamond, electronic structure, surface states, dangling bonds, density functional theory.
Funding agency Grant number
ГПНИ "Конвергенция-2020"
Belarusian Republican Foundation for Fundamental Research
The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.
Received: 23.06.2020
Revised: 23.07.2020
Accepted: 27.07.2020
English version:
Semiconductors, 2020, Volume 54, Issue 12, Pages 1725–1727
DOI: https://doi.org/10.1134/S1063782620120325
Document Type: Article
Language: English
Citation: A. L. Pushkarchuk, A. P. Nizovtsev, S. Ya. Kilin, S. A. Kuten, V. A. Pushkarchuk, D. Michels, D. Lyakhov, F. Jelezko, “DFT Simulation of electronic and spin properties of GeV$^-$ color center in volume and near-surface of nanodiamond for Temperature Sensor applications”, Fizika i Tekhnika Poluprovodnikov, 54:12 (2020), 1402; Semiconductors, 54:12 (2020), 1725–1727
Citation in format AMSBIB
\Bibitem{PusNizKil20}
\by A.~L.~Pushkarchuk, A.~P.~Nizovtsev, S.~Ya.~Kilin, S.~A.~Kuten, V.~A.~Pushkarchuk, D.~Michels, D.~Lyakhov, F.~Jelezko
\paper DFT Simulation of electronic and spin properties of GeV$^-$ color center in volume and near-surface of nanodiamond for Temperature Sensor applications
\jour Fizika i Tekhnika Poluprovodnikov
\yr 2020
\vol 54
\issue 12
\pages 1402
\mathnet{http://mi.mathnet.ru/phts6701}
\transl
\jour Semiconductors
\yr 2020
\vol 54
\issue 12
\pages 1725--1727
\crossref{https://doi.org/10.1134/S1063782620120325}
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