Abstract
Models of the nitrogen–hydrogen defect in GaP, which contain one and two H atoms, are investigated using ab initio density functional cluster theory. We find that a single H atom binding to N possesses two infrared absorption frequencies close to those attributed to an NH2 defect. The modes shift with its charge state consistent with the photo-sensitivity found for the defect. A third mode observed for this centre is assumed to be an overtone of the bend mode. The isotope shifts of the calculated modes are in excellent agreement with experiment in contrast with the model which contains two H atoms.