ElectronicStructureandOpticalPropertyCalculationofanOxygenVacancyinNH4H2PO4Crystals

被引：0

作者：

刘宝安 ^{[1
]}

余苏叶 ^{[2
]}

李香草 ^{[1
]}

巨新 ^{[1
]}

机构：

[1] Department of Physics University of Science and Technology Beijing

[2] North China Institute of Aerospace Engineering

来源：

Chinese Physics Letters | 2019年 / 36卷 / 03期

关键词：

ADP; Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH4H2PO4 Crystals; PO; NH;

D O I：

暂无

中图分类号：

O734 [晶体的光学性质];

学科分类号：

0803 ;

摘要：

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 PO4 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.

引用

页码：78 / 81

页数：4