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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
Полная версия: 10.1134/S1063782620120325 
ГПНИ "Конвергенция" Республики Беларусь, 3.1
King Abdullah University of Science and Technology, KAUST baseline funding
Pushkarchuk A.L.
1,2, Nizovtsev A.P.
2,3, Kilin S.Ya.
2, Kuten S.A.
4, Pushkarchuk V.A.
5, Michels D.6, Lyakhov D.6, Jelezko F.7
1Institute of Physical--Organic Chemistry, National Academy of Sciences of Belarus, Minsk, Belarus 
2B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus
3National Research Nuclear University "MEPhI", Moscow, Russia
4Institute for Nuclear Problems, Belarusian State University, Minsk, Belarus
5Belarusian State University of Informatics and Radioelectronics, Minsk, Belarus
6Computer, Electrical and Mathematical Science and Engineering Division, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia
7Institute for Quantum Optics, Ulm University, Ulm, Germany
2B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus
3National Research Nuclear University "MEPhI", Moscow, Russia
4Institute for Nuclear Problems, Belarusian State University, Minsk, Belarus
5Belarusian State University of Informatics and Radioelectronics, Minsk, Belarus
6Computer, Electrical and Mathematical Science and Engineering Division, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia
7Institute for Quantum Optics, Ulm University, Ulm, Germany
Email: alexp51@bk.ru, apnizovtsev@gmail.com, sergei_kilin@yahoo.com, semen_kuten@list.ru, pushkarchuk@bsuir.by, dominik.michels@kaust.edu.sa, dmitry.lyakhov@kaust.edu.sa, fedor.jelezko@unu-ulm.de
Поступила в редакцию: 23 июня 2020 г.
Выставление онлайн: 11 сентября 2020 г.
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.
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Дата начала обработки статистических данных - 27 января 2016 г.
