| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
1Department of Physics, University of Science and Technology Beijing, Beijing 100083
2North China Institute of Aerospace Engineering, Langfang 065000
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| Cite this article: |
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Baoan Liu, Suye Yu, Xiangcao Li et al 2019 Chin. Phys. Lett. 36 037801 |
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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.
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Received: 17 October 2018
Published: 24 February 2019
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| PACS: |
78.20.-e
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(Optical properties of bulk materials and thin films)
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61.72.-y
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(Defects and impurities in crystals; microstructure)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 51402173, the Fundamental Research Funds for the Central Universities under Grant No FRF-TP-15-099A1, and the Funding Project of China Scholarship Council under Grant No 201806465071. |
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