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

A. L. Pushkarchuk; A. P. Nizovtsev; S. Ya Kilin; S. A. Kuten; V. A. Pushkarchuk; Dominik L. Michels; Dmitry Lyakhov; F. Jelezko

doi:10.1134/S1063782620120325

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

A. L. Pushkarchuk, A. P. Nizovtsev, S. Ya Kilin, S. A. Kuten, V. A. Pushkarchuk, Dominik L. Michels, Dmitry Lyakhov, F. Jelezko

Research output: Contribution to journal › Article › peer-review

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.

Original language	English (US)
Pages (from-to)	1725-1727
Number of pages	3
Journal	Semiconductors
Volume	54
Issue number	12
DOIs	https://doi.org/10.1134/S1063782620120325
State	Published - Dec 4 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-12-16
Acknowledgements: The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.

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@article{105408d7f0c843dfa148af9814d42246,

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

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.",

author = "Pushkarchuk, {A. L.} and Nizovtsev, {A. P.} and Kilin, {S. Ya} and Kuten, {S. A.} and Pushkarchuk, {V. A.} and Michels, {Dominik L.} and Dmitry Lyakhov and F. Jelezko",

note = "KAUST Repository Item: Exported on 2020-12-16 Acknowledgements: The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.",

year = "2020",

month = dec,

day = "4",

doi = "10.1134/S1063782620120325",

language = "English (US)",

volume = "54",

pages = "1725--1727",

journal = "Semiconductors",

issn = "1090-6479",

publisher = "Maik Nauka Publishing / Springer SBM",

number = "12",

}

TY - JOUR

T1 - DFT Simulation of Electronic and Spin Properties of GeV– Color Center in Volume and Near-Surface of Nanodiamond for Temperature Sensor Applications

AU - Pushkarchuk, A. L.

AU - Nizovtsev, A. P.

AU - Kilin, S. Ya

AU - Kuten, S. A.

AU - Pushkarchuk, V. A.

AU - Michels, Dominik L.

AU - Lyakhov, Dmitry

AU - Jelezko, F.

N1 - KAUST Repository Item: Exported on 2020-12-16 Acknowledgements: The work has been supported in part by the Belarus State Scientific Program “Convergence-2020” and as well by the Belarus RFFI.

PY - 2020/12/4

Y1 - 2020/12/4

N2 - 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.

AB - 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.

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DO - 10.1134/S1063782620120325

M3 - Article

SN - 1090-6479

VL - 54

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EP - 1727

JO - Semiconductors

JF - Semiconductors

IS - 12

ER -

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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