Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles study

Linlin Liu; Sen Zhang; Kunlong Zhao; Wensi Yang; Yunpeng Yang; Rui Fan; Chao Chen; Zuanquan Chen; Yejun Li; Mikhail V. Shestakov; Yicun Li; Jiwen Zhao; Kang Liu; Bing Dai; Benjian Liu; Jiaqi Zhu; Gufei Zhang

doi:10.1080/26941112.2025.2568622

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Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles study

Research Article | Updated：2025-12-10

- Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles study
- Issue 1, (2025)
- Affiliations：
  
  1. a National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin P.R. China
  2. c School of Physics and School of Materials Science and Engineering Central South University Changsha P. R. China
  3. d Hunan Key Laboratory of Nanophotonics and Devices School of Physics Central South University
  4. e Laboratory of optics of ultracold atomic systems and functional materials Moscow Institute of Physics and Technology
  5. f Henan Core-diamond Material Technology Co. Ltd
  6. b Zhengzhou Research Institute Harbin Institute of Technology
- Author bio：
- Funds：
- DOI：10.1080/26941112.2025.2568622
  CLC：
- Published Online：15 October 2025，
  
  Published：15 October 2025
- Accepted：
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Linlin Liu, Sen Zhang, Kunlong Zhao, et al. Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles study[J]. 2025, (1).
DOI：

Linlin Liu, Sen Zhang, Kunlong Zhao, et al. Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles study[J]. 2025, (1). DOI： 10.1080/26941112.2025.2568622.

摘要

Abstract

Strain engineering

a pivotal method for tuning material properties

shows great promise in extending the application scope of wide-band-gap semiconductors such as diamond. Nitrogen-vacancy (NV) centers

an important defect system in diamond

are generally present in either a neutral (NV

) or a negative charge state (NV

−

). The spin-triplet nature of the NV

−

state makes it a powerful platform for quantum sensing. However

the reliability of NV-center-based quantum sensing is subjected to the charge state transition between NV

and NV

−

states

and it is of fundamental importance to provide precise control of the charge state of NV centers and to enhance the stability of the NV

−

state. Here

we systematically investigated the influence of uniaxial strain applied in the [100

]

[110

]

and [111

]

crystallographic directions on the electronic structure and charge state

stability of NV color centers through first-principles calculations. We found that uniaxial strain can exert a significant impact on the stability of the NV

and NV

−

centers

and the impact is highly dependent on the crystallographic orientation. In particular

the application of tensile strain along the [100

]

and [110

]

directions can result in a remarkable enhancement of the stability of the desired NV

−

state. Based on thorough analyses of the band structure and density of states (DOS)

we elucidated the underlying electronic mechanism by which strain modulates the properties of NV centers.

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