Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH₄H₂PO₄ Crystals^*

The electronic structure of perfect ammonium dihydrogen phosphate (ADP) and defective ADP with an oxygen (O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural parameters of the defective ADP crystal are analyzed. The PO ₄ tetrahedron with an O vacancy is distorted and its symmetry is broken. The band gap of the defective ADP with an O vacancy is about 1.5 eV lower than the perfect ADP, which is due to the new O vacancy defect states near the valence band maximum. Moreover, more peaks appear in the low-energy region (lower than 6 eV) in the curves of the linear optical properties for the defective ADP. The results indicate that the O vacancy will significantly influence the laser damage performance of ADP crystals. (paper)