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)
2018
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Volume57Issue:10Pages:5716-5719
Abstract

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
Indexed BySCI
WOS IDWOS:000433013600003
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5401
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorYang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
Affiliation1.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
Recommended Citation
GB/T 7714
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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