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- W2802954838 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 P6̅2c space group (γ-BBF) that outperforms the DUV-NLO properties of KBBF. The predicted DUV phase-matching edge and SHG coefficient of γ-BBF are 152 nm and 0.70 pm/V, respectively. The structure of γ-BBF reduces the layering tendency compared with KBBF because of the absence of K atoms in the γ-BBF crystal. Our work paves the way for superior DUV-NLO materials that can be grown as large crystals for commercial applications." @default.
- W2802954838 created "2018-05-17" @default.
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- W2802954838 date "2018-04-27" @default.
- W2802954838 modified "2023-10-15" @default.
- W2802954838 title "Computer-Assisted Design of a Superior Be<sub>2</sub>BO<sub>3</sub>F Deep-Ultraviolet Nonlinear-Optical Material" @default.
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- W2802954838 doi "https://doi.org/10.1021/acs.inorgchem.8b00557" @default.
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