Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance

Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

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 β-BaB2O4. Its unusually large birefringence of 0.196 at 400 nm guarantees the phase-matching wavelength λPM to reach this material's extreme absorption edge of ≈154 nm.

Original languageEnglish
Pages (from-to)10791-10797
Number of pages7
JournalAngewandte Chemie - International Edition
Volume60
Issue number19
DOIs
Publication statusPublished - 3 May 2021

Keywords

  • boron oxides
  • crystal structure prediction
  • deep-ultraviolet nonlinear optical material
  • theoretical calculations
  • van der Waals

Fingerprint

Dive into the research topics of 'Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance'. Together they form a unique fingerprint.

Cite this