Nitrogen-vacancy (NV) color centers in 4H-SiC have gained prominence in quantum technology as room-temperature controllable near-infrared single-photon sources and quantum bits, with various ion irradiation techniques employed for their fabrication; among these methods, hydrogen (H) ion irradiation has emerged as a particularly attractive approach because of its precision and minimal lattice damage. However, the influence of H on the photoluminescence (PL) properties of NV centers remains largely unexplored. In this work, we systematically investigate the effects of H irradiations using first-principles calculations. Our results reveal the dual roles of H in 4H-SiC: on the one hand, H can passivate $\mathrm{N}{\mathrm{V}}^{-}$ by inevitably forming $\mathrm{NV}{\mathrm{H}}_{\mathrm{n}}$ complexes; on the other hand, H can form new color centers $\mathrm{NV}{\mathrm{H}}^{-}\left(\mathrm{S}=\frac{1}{2}\right)$ with significantly lower zero-phonon line (ZPL) energies than $\mathrm{N}{\mathrm{V}}^{-}$, exhibiting PLs with no overlap with those of $\mathrm{N}{\mathrm{V}}^{-}$ in the range 1150–1450 nm. Our results not only reveal the underlying mechanism for the experimentally observed PL decay in $\mathrm{N}{\mathrm{V}}^{-}$ ensemble prepared via hydrogen irradiation but also suggest $\mathrm{NV}{\mathrm{H}}^{-}$ as a promising infrared single-photon source (SPS) in the IR-B region. We further elucidate the distinct PL characteristics of $\mathrm{N}{\mathrm{V}}^{-}$ and $\mathrm{NV}{\mathrm{H}}^{-}$ arising from their atomic configuration differences, providing detailed theoretical interpretations for experimental observations.

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• NV centers
• Point defects
• Single photon sources
• Wide band gap systems
• Density functional theory