High-redshift metallicity calibrations for JWST spectra: insights from line emission in cosmological simulations

Optical emission-line ratios are traditionally used to estimate gas metallicities from observed galaxy spectra. While such estimators have been calibrated primarily at low redshift, they are commonly used to study high-redshift galaxies, where their applicability may be questioned. We use comprehensive emission-line catalogues of galaxies from the IllustrisTNG simulation including ionization by stars, active nuclei and shocks to reassess the calibrations of both optical and ultraviolet metallicity estimators at redshifts $0 \geq z \geq 8$. For present-day galaxies, the predicted optical-line calibrations are consistent with previously published ones, while we find different ultraviolet-line ratios, such as HeII$\lambda$1640/CIII]$\lambda$1908, to provide powerful metallicity diagnostics. At fixed metallicity, most emission-line ratios are predicted to strongly increase or decrease with redshift (with the notable exception of N2O2=[NII]$\lambda$6584/[OII]$\lambda$3727), primarily because of a change in ionization parameter. The predicted dependence of R3=[OIII]$\lambda$5007/H$\beta$ and R23=([OII]$\lambda$3727+[OIII]$\lambda\lambda$4959,5007)/H$\beta$, and to a slightly lesser extent R2=[OII]$\lambda$3727/H$\beta$ and O32=[OIII]$\lambda$5007/[OII]$\lambda$3727, on O abundance for galaxies at $z=4-8$ agrees remarkably well with T$_e$-based measurements in 14 galaxies observed with JWST. This success leads us to provide new calibrations of optical and ultraviolet metallicity estimators specifically designed for galaxies at z $>$ 4, to guide interpretations of future, high-redshift spectroscopic surveys. We further demonstrate that applying classical z = 0 calibrations to high-redshift galaxies can bias O-abundance estimates downward by up to 1 dex, leading to the conclusion of a stronger evolution of the mass-metallicity relation than the actual one.