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.

14 pages, 9 figures

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• Defects and persistent luminescence in Eu-doped SrAl${}_2$O${}_4$
• Trap-Assisted Auger-Meitner Recombination from First Principles
• Rational Design of Efficient Defect-Based Quantum Emitters
• Preparation of Metrological States in Dipolar-Interacting Spin Systems
• Rare-earth defects in GaN: A systematic investigation of the lanthanide series
• Wavelength dependence of nitrogen-vacancy center charge cycling
• Electrical readout microwave-free sensing with diamond
• Efficient and all-carbon electrical readout of a NV based quantum sensor
• Robust quantification of the diamond nitrogen-vacancy center charge state via photoluminescence spectroscopy
• Quantum spin probe of single charge dynamics
• Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
• A CN complex as an alternative to the T center in Si
• Enhancement of spin-to-charge conversion of diamond NV centers at ambient conditions using surface electrodes
• 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