Identification of luminescent defects in wide-bandgap semiconductors using first-principles

Luminescence related to the defects in wide-bandgap semiconductors not only holds great potential in optical and electro-optic applications, but also provides rich physics to explore. It is rather difficult to directly identify the defect origins of the luminescence in experiments, first-principles approaches provide predictions and in-depth understanding of the defect properties, which can be used to identified the defect origins of luminescent signals by comparing with experiments. This review summarizes these defect properties and related computational methods, including defect formation energies and transition levels calculated using density functional theory, emission spectra simulated based on Huang-Rhys equation, excitation and emission energies, and zero-phonon lines computed based on the Franck-Condon theory, as well as the radiative and nonradiative lifetime analyzed based on the Fermi’s golden rule and the static coupling theory, respectively. In addition, examples have been highlighted for two categories of defect-related luminescence. The first one involves transitions between defect levels and band edges, as seen in the red luminescence of CuI and yellow luminescence of GaN, and the second category involves transitions between defect levels such as divacancies in 4H-SiC and V_NN_B defects in h-BN. These studies have demonstrated the ability of the first-principles approaches in the identification of luminescent defects. The efficiency of these approaches can be further improved by integrating with high-throughput calculations and machine learning techniques.