Ab initio study of defect interactions between the negatively charged nitrogen vacancy centre and the carbon self-interstitial in diamond

被引：4

作者：

Kirkpatrick, Andrew R. ^{[1
,2
,5
]}

Chen, Guangzhao ^{[1
]}

Witkowska, Helen ^{[3
]}

Brixey, James ^{[4
]}

Green, Ben L. ^{[3
]}

Booth, Martin J. ^{[2
]}

Salter, Patrick S. ^{[2
]}

Smith, Jason M. ^{[1
]}

机构：

[1] Univ Oxford, Dept Mat, Oxford OX1 3PJ, England

[2] Univ Oxford, Dept Engn Sci, Oxford OX1 3PJ, England

[3] Univ Warwick, Dept Phys, Coventry CV4 7AL, England

[4] Univ Warwick, Dept Engn, Coventry CV4 7AL, England

[5] Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USA

来源：

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2024年 / 382卷 / 2265期

基金：

英国工程与自然科学研究理事会;

关键词：

diamond; quantum; defects; colour centres; ab initio; NV CENTERS;

D O I：

10.1098/rsta.2023.0174

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Fabrication techniques for nitrogen-vacancy centres in diamond require the creation of Frenkel defects (vacancy-interstitial pairs) the components of which can interact with formed NV centres affecting their photophysical properties. Here we use Density Functional Theory simulations of inter-defect electronic and strain interactions to explore how the NV centre and carbon self-interstitial interact in different configurations. We find that hybridization occurs between the NV centre e-orbitals and the carbon self-interstitial when an interstitial is present on the vacancy side of the NV centre. We propose that this phenomenon may explain the fluorescence blinking of NV centres observed during annealing.This article is part of the Theo Murphy meeting issue 'Diamond for quantum applications'.

引用

页数：9

共 30 条

[1]

Balasubramanian G, 2009, NAT MATER, V8, P383, DOI [10.1038/nmat2420, 10.1038/NMAT2420]

[2] AB-INITIO INVESTIGATION OF THE NATIVE DEFECTS IN DIAMOND AND SELF-DIFFUSION [J].