Photoionization of negatively charged NV centers in diamond: theory and ab initio calculations

Abstract

We present ab-initio calculations of photoionization thresholds and cross sections of the negatively charged nitrogen-vacancy (NV) center in diamond from the ground ${}^3{A}_2$ and the excited ${}^{3}E$ states. We show that after the ionization from the ${}^{3}E$ level the NV center transitions into the metastable ${}^4{A}_2$ electronic state of the neutral defect. We reveal how spin polarization of ${\mathrm{NV}}^{-}$ gives rise to spin polarization of the ${}^4{A}_2$ state, providing an explanation of electron spin resonance experiments. We obtain smooth photoionization cross sections by employing dense $k$-point meshes for the Brillouin zone integration together with the band unfolding technique to rectify the distortions of the band structure induced by artificial periodicity of the supercell approach. Our calculations provide a comprehensive picture of photoionization mechanisms of ${\mathrm{NV}}^{-}$. They will be useful in interpreting and designing experiments on charge-state dynamics at NV centers. In particular, we offer a consistent explanation of recent results of spin-to-charge conversion of NV centers.

arXiv comment14 pages, 9 figures

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• Defects and persistent luminescence in Eu-doped SrAl${}_2$O${}_4$
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• Preparation of Metrological States in Dipolar-Interacting Spin Systems
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• A CN complex as an alternative to the T center in Si
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• Charge and Spin Dynamics and Destabilization of Shallow Nitrogen-Vacancy Centers under UV and Blue Excitation
• Bright $\text{ab-initio}$ photoluminescence of NV+ in diamond
• Materials and Spin Characteristics of Nanodiamonds Partially Covered with Amino Groups and Embedded with Nitrogen-Vacancy Color Centers