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Structural and electronic properties of NV0 and NV− centers in diamond under uniaxial strain: a first-principles studyстатья
- Авторы: Liu Linlin, Sen Zhang, Kunlong Zhao, Wensi Yang, Yunpeng Yang, Rui Fan, Chao Chen, Zuanquan Chen, Li Yejun, Mikhail V.Shestakov, Li Yicun, Jiwen Zhao, Kang Liu, Bing Dai, Benjian Liu, Jiaqi Zhu, Gufei Zhang
- Журнал: Functional Diamond
- Том: 5
- Номер: 1
- Год издания: 2025
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Номер статьи: 2568622
- DOI: 10.1080/26941112.2025.2568622
- Аннотация: 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. Nitrogenvacancy (NV) centers, an important defect system in diamond, are generally present in either a neutral (NV0) 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 NV0 and NV− states, and it is of fundamental importance to provide precise control of the charge state of NV centersand 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 theNV0 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.
- Добавил в систему: Шестаков Михаил Викторович