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Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance
Author(s) -
Li Hao,
Min Jingmei,
Yang Zhihua,
Wang Zhenhai,
Pan Shilie,
Oganov Artem R.
Publication year - 2021
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202015622
Subject(s) - birefringence , boron , materials science , van der waals force , ultraviolet , wavelength , nonlinear optical , optoelectronics , optics , nonlinear system , molecule , chemistry , physics , organic chemistry , quantum mechanics
Deep‐ultraviolet nonlinear optical (DUV NLO) materials are attracting increasing attention because of their structural diversity and complexity. Using the two‐dimensional (2D) crystal structure prediction method combined with the first‐principles calculations, here we propose layered 18‐membered‐ring (18MR) boron oxide B 2 O 3 polymorphs as high‐performance NLO materials. 18MR‐B 2 O 3 with the AA and AB stackings are potential DUV NLO materials. The superior performing 18MR‐B 2 O 3 AB has an unprecedentedly high second harmonic generation coefficient of 1.63 pm V −1 , the largest among the DUV NLO materials, three times larger than that of the advanced DUV NLO material KBe 2 BO 3 F 2 and comparable to that of β‐BaB 2 O 4 . Its unusually large birefringence of 0.196 at 400 nm guarantees the phase‐matching wavelength λ PM to reach this material's extreme absorption edge of ≈154 nm.