Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical (NLO) materials that can meet the multiple criteria. Herein, five stable structures with the composition of BaB2O3F2 (I–V) are discovered using the ab initio evolutionary algorithm. Among them, BaB2O3F2‐I has b...

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Veröffentlicht in:Angewandte Chemie International Edition Jg. 58; H. 34; S. 11726 - 11730
Hauptverfasser: Zhang, Bingbing, Tikhonov, Evgenii, Xie, Congwei, Yang, Zhihua, Pan, Shilie
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Weinheim Wiley Subscription Services, Inc 19.08.2019
Ausgabe:International ed. in English
Schlagworte:
ab initio evolutionary algorithm
Birefringence
Coefficients
deep-ultraviolet
Energy gap
Evolutionary algorithms
fluorooxoborates
Multiple criterion
nonlinear optical materials
Predictions
Second harmonic generation
ISSN:1433-7851, 1521-3773
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Zusammenfassung:Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical (NLO) materials that can meet the multiple criteria. Herein, five stable structures with the composition of BaB2O3F2 (I–V) are discovered using the ab initio evolutionary algorithm. Among them, BaB2O3F2‐I has been synthesized experimentally and confirms the reliability of the method. All of the predicted structures possess extremely wide band gaps (8.1–9.0 eV). Moreover, four new structures exhibit giant second harmonic generation (SHG) coefficients (>3×KDP, d36=0.39 pm V−1). A novel type of the [BOF] layer with BO3:BO3F ratio of [1:1] is found in BaB2O3F2‐II and BaB2O3F2‐III. While BaB2O3F2‐IV and BaB2O3F2‐V are solely composed of the BO3F group and have colossal SHG coefficients (ca. 4×KDP). It gives the direct evidence that the BO3F group could generate strong SHG effect. Most importantly, the influences of BO3:BO3F ratio and their number density on band gap, birefringence and SHG effects are investigated. Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical (NLO) materials. Five stable structures with the composition of BaB2O3F2 (I–V) are discovered using the ab initio evolutionary algorithm. Among them, BaB2O3F2‐I is known and confirms the reliability of the method. It shows that BO3F groups can give large band gaps and strong second harmonic generation (SHG) responses.
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ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201905558