Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 60, Issue 19, Pages 10791-10797Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202015622
Keywords
boron oxides; crystal structure prediction; deep-ultraviolet nonlinear optical material; theoretical calculations; van der Waals
Categories
Funding
- National Natural Science Foundation of China [51922014, 61835014]
- Key Research Program of Frontier Sciences, CAS [ZDBS-LY-SLH035]
- Western Light Foundation of CAS [Y92S191301]
- Tianshan Innovation Team Program [2018D14001]
- Fujian Institute of Innovation, CAS
- China Scholarship Council (CSC) [201904910395]
- National Science Foundation of China [11604159]
- Russian Science Foundation [19-72-30043]
- Russian Science Foundation [19-72-30043] Funding Source: Russian Science Foundation
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Deep-ultraviolet nonlinear optical (DUV NLO) materials are attracting increasing attention due to their structural diversity and complexity. The proposed layered 18-membered-ring (18MR) boron oxide B2O3 polymorphs exhibit unprecedentedly high second harmonic generation coefficient, making them potential high-performance DUV NLO materials. Specifically, 18MR-B2O3AB stands out with its exceptional SHG coefficient and birefringence, comparable to the advanced DUV NLO material KBe2BO3F2 and beta-BaB2O4.
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 B2O3 polymorphs as high-performance NLO materials. 18MR-B2O3 with the AA and AB stackings are potential DUV NLO materials. The superior performing 18MR-B2O3AB 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 KBe2BO3F2 and comparable to that of beta-BaB2O4. Its unusually large birefringence of 0.196 at 400 nm guarantees the phase-matching wavelength lambda(PM) to reach this material's extreme absorption edge of approximate to 154 nm.
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