Understanding the origin of single photon emission in nitride materials

This thesis investigates the microscopic origin of single-photon emission in defective wide bandgap nitrides, such as AlN, GaN, and hBN, with the goal of identifying and characterizing defect-induced localized vibrational modes responsible for vibronic spectra observed in photoluminescence (PL) and resonant inelastic X-ray scattering (RIXS) experiments. Using first-principles methods including density functional theory (DFT), hybrid functionals, phonon calculations and First principle molecular dynamics (FPMD) we explore defect configurations and demonstrate their potential role as solid-state quantum light sources. The work is part of a broader effort to enable atomistic design of quantum emitters.