Density functional study of native point defects in CaO

Abstract

We investigate the structural, electronic, and optical properties of native point defects in CaO using first-principles density-functional calculations. Oxygen vacancies are favored under O-poor conditions, whereas calcium vacancies dominate under O-rich conditions. Calculated migration barriers and binding energies indicate that vacancy complexes are thermodynamically stable and can survive high-temperature annealing. Optical transition energies, evaluated using the Franck-Condon framework, suggest that several experimentally observed absorption and emission peaks can be attributed to negatively charged vacancy complexes as well as isolated oxygen vacancies.