First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multidimensional vibrational problem can be mapped onto an effective one-dimensional configuration coordinate diagram. Our approach is implemented based on density functional theory with a hybrid functional, resulting in luminescence line shapes for important defects in GaN and ZnO that show unprecedented agreement with experiment. We find clear trends concerning effective parameters that characterize luminescence bands of donor- and acceptor-type defects, thus facilitating their identification. DOI: 10.1103/PhysRevLett.109.267401