Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH$_{4}$H$_{2}$PO$_{4}$ Crystals
Baoan Liu1** , Suye Yu2 , Xiangcao Li1 , Xin Ju1
1 Department of Physics, University of Science and Technology Beijing, Beijing 1000832 North China Institute of Aerospace Engineering, Langfang 065000
Abstract ：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.
收稿日期: 2018-10-17
出版日期: 2019-02-24
:
78.20.-e
(Optical properties of bulk materials and thin films)
61.72.-y
(Defects and impurities in crystals; microstructure)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.-b
(Electron density of states and band structure of crystalline solids)
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2019, Vol. 36 
