Er$_\mathrm{Al}$:Al$_2$O$_3$ for Telecom-Band Photonics: Electronic Structure and Optical Properties

Abstract

Er-doped Al$_2$O$_3$ is a promising host for telecom-band integrated photonics. Here we combine ab initio calculations with a symmetry-resolved analysis to elucidate substitutional Er on the Al site (Er$_\mathrm{Al}$) in $\alpha$-Al$_2$O$_3$. First-principles relaxations confirm the structural stability of Er$_\mathrm{Al}$. We then use the local trigonal crystal-field symmetry to classify the Er-derived impurity levels by irreducible representations and to derive polarization-resolved electric-dipole selection rules, explicitly identifying the symmetry-allowed $f$\textendash$d$ hybridization channels. Kubo--Greenwood absorption spectra computed from Kohn--Sham states quantitatively corroborate these symmetry predictions. Furthermore, we connect the calculated intra-$4f$ line strengths to Judd--Ofelt theory, clarifying the role of $4f$\textendash$5d$ admixture in enabling optical activity. Notably, we predict a characteristic absorption near $1.47~\mu\mathrm{m}$ (telecom band), relevant for on-chip amplification and emission. To our knowledge, a symmetry-resolved first-principles treatment of Er:Al$_2$O$_3$ with an explicit Judd--Ofelt interpretation has not been reported, providing a transferable framework for tailoring rare-earth dopants in wide-band-gap oxides for integrated photonics. Our results for the optical spectra are in good agreement with experimental data.