Theoretical Analysis of Electronic Structure and Optical Properties of Potassium Dihydrogen Phosphate Crystal Affected by [011] Screw Dislocation
Theoretical Analysis of Electronic Structure and Optical Properties of Potassium Dihydrogen Phosphate Crystal Affected by [011] Screw Dislocation
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[011]螺位错影响磷酸二氢钾晶体电子结构和光学性质的理论分析
DOI：
10.1021/acs.cgd.1c01345
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发表时间：
2022-02
影响因子：
3.8
通讯作者：
Xun Sun
中科院分区：
文献类型：
--
作者：
Xuanyu Jiang;Liening Wei;YaJun Li;Guokai Hao;Jianyu Bai;Lisong Zhang;Mingxia Xu;Jun Chen;Xun Sun
The atomic configurations, energetics, electronic structures, and optical properties of [011] screw dislocation in the KDP crystal have been analyzed by using density functional theory with Perdew–Burke–Ernzerhof and HSE06 functionals. The results have confirmed that the [011] screw dislocation reduces the band gap and introduces the intermediate states into the forbidden gap, which are principally derived from 2p (O)–3p (P) hybridization. Extra optical absorption peaks are also introduced at 170, 220, and 270 nm, which may be attributed to the dehydration process, and PO2radical emerged near the dislocation core in the KDP crystal. The [011] screw dislocations will contribute to a large nonlinear absorption, enhance the crystal to absorb more laser energy, and decrease the laser-induced damage threshold of the KDP crystal. These findings will also contribute to our understanding of the root of the extra 270 nm absorption peak in practice and provide a basis for methods to improve laser-induced damage threshold of KDP or DKDP in frequency conversion devices.
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影响因子：
3.7
作者：
S. Kucheyev;C. Bostedt;T. Buuren;T. Willey;T. Land;L. Terminello;T. Felter;A. Hamza;S. Demos;A. Nelson
通讯作者：
S. Kucheyev;C. Bostedt;T. Buuren;T. Willey;T. Land;L. Terminello;T. Felter;A. Hamza;S. Demos;A. Nelson
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
0.9
作者：
Manes, K. R.;Spaeth, M. L.;Yang, S. T.
通讯作者：
Yang, S. T.
影响因子：
3.7
作者：
Kunpeng Wang;C. Fang;Jianxiu Zhang;C. Liu
通讯作者：
Kunpeng Wang;C. Fang;Jianxiu Zhang;C. Liu
影响因子：
3.3
作者：
Yongqiang Liu;Xiangcao Li;Jian Wu;Bao’an Liu;D. Geng;Yanning Zhang
通讯作者：
Yongqiang Liu;Xiangcao Li;Jian Wu;Bao’an Liu;D. Geng;Yanning Zhang