Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material
Bian, Q (Bian, Qiang); Yang, ZH (Yang, Zhihua); Wang, YC (Wang, Yanchao); Mutailipu, M (Mutailipu, Minding); Ma, YM (Ma, Yanming); Pan, SL (Pan, Shilie); Yang, ZH; Pan, SL
2018
发表期刊INORGANIC CHEMISTRY
卷号57期号:10页码:5716-5719
摘要

Deep-ultraviolet (DUV) nonlinear-optical (NLO) materials generating coherent DUV light by a direct second-harmonic-generation (SHG) process have long been pursued as industrially useful lasers. For several decades, KBe2BO3F2 (KBBF) has been regarded as the best DUV-NLO material; it is characterized by a short DUV phase-matching edge of 161 nm and a large SHG coefficient of 0.47 pm/V. However, it suffers a strong layering tendency, hindering the growth of large crystals for commercial use. Here, we use a computer-aided swarm structure searching technique to design an alternative DUV-NLO material with a new atmospheric-pressure phase Be2BO3F2 with a P (6) over bar 2c space group (gamma-BBF) that outperforms the DUV-NLO properties of KBBF. The predicted DUV phase-matching edge and SHG coefficient of gamma-BBF are 152 rim and 0.70 pm/V, respectively. The structure of gamma-BBF reduces the layering tendency compared with KBBF because of the absence of K atoms in the gamma-BBF crystal. Our work paves the way for superior DUV-NLO materials that can be grown as large crystals for commercial applications.

DOI10.1021/acs.inorgchem.8b00557
收录类别SCI
WOS记录号WOS:000433013600003
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5401
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Yang, ZH; Pan, SL
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, CAS Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Jilin Univ, Dept Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China
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Bian, Q ,Yang, ZH ,Wang, YC ,et al. Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material[J]. INORGANIC CHEMISTRY,2018,57(10):5716-5719.
APA Bian, Q .,Yang, ZH .,Wang, YC .,Mutailipu, M .,Ma, YM .,...&Pan, SL.(2018).Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material.INORGANIC CHEMISTRY,57(10),5716-5719.
MLA Bian, Q ,et al."Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material".INORGANIC CHEMISTRY 57.10(2018):5716-5719.
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