Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which provide information on excitation energies and on the interaction of electrons with lattice vibrations. The authors present a detailed validation protocol of first principles calculations of photoluminescence spectra of defects in diamond and SiC, necessary for the interpretation of experiments and for robust predictions of the electronic properties of point defects in semiconductors.