Abstract
The interaction of the atom-like defects in semiconductors with external fields provides an avenue to quantum information processing and nanoscale sensors. Meanwhile, external fields may induce instability of the desired charge state of the defects. It is essential to understand how the charge state of a defect is affected by external fields that introduced in diverse applications. In this letter, we explore the stability of the negatively charged state (NV–) and the neutral state (NV0) of the nitrogen vacancy (NV) center in diamond under stress by first-principles calculations. We find that the relative stability of NV– to NV0 is always reduced by the stress if the NV center is free to relax its orientation. Once the NV center has formed and retains its orientation, however, the relative stability of NV– can be always enhanced by compressive stress along its trigonal symmetry axis. We believe that the results are not only significant for control of the charge stability of NV center but also enlightening for applications based on specific charge states of other kinds of defects in the stress field.
Published Version
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