期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1021, 期 -, 页码 49-53出版社
ELSEVIER
DOI: 10.1016/j.comptc.2013.06.015
关键词
Density functional theory; NV centers; Nanodiamonds; Surface and size effects
资金
- National Key Basic Research Program [2011CB921404]
- NSFC [21121003, 91021004, 2123307, 21173202]
- CAS [XDB01020300]
- USTCSCC, SC-CAS, Tianjin
- Shanghai Supercomputer Centers
Electronic structures and stability of nitrogen-vacancy (NV) centers doped in nanodiamonds (NDs) have been investigated with large-scale density functional theory (DFT) calculations. Spin polarized defect states are not affected by the particle sizes and surface decorations, while the band gap is sensitive to these effects. Induced by the spherical surface electric dipole layer, surface functionalization has a long-ranged impact on the stability of charged NV centers doped in NDs. NV- center doped in DNs is more favorable for n-type fluorinated diamond, while NV0 is preferred for p-type hydrogenated NDs. Therefore, surface decoration provides a useful way for defect state engineering. (C) 2013 Elsevier B.V. All rights reserved.
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